benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[(8-bromonaphthalen-1-yl)methoxy]oxane;2-fluoro-1-[(2R)-4-[7-[8-(hydroxymethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;sulfane;2,2,2-trifluoroacetaldehyde

C199H261BrF6N34O23S10 — CID 160969863

IUPACbenzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[(8-bromonaphthalen-1-yl)methoxy]oxane;2-fluoro-1-[(2R)-4-[7-[8-(hydroxymethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;sulfane;2,2,2-trifluoroacetaldehyde
SMILESBrc1cccc2cccc(COC3CCCCO3)c12.C.C=C(F)C(=O)O.O=CC(F)(F)F.S.S.S.S.S.S.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(COC5CCCCO5)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(CO)c24)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(COC5CCCCO5)c24)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(COC5CCCCO5)c24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C43H51N7O5.C38H46FN7O4.C36H46N6O3.C33H38FN7O3.C27H35N7O3.C16H17BrO2.C3H3FO2.C2HF3O.CH4.10H2S/c1-44-25-35-26-49(22-23-50(35)43(51)55-28-31-11-4-3-5-12-31)41-36-19-21-48(27-37(36)45-42(46-41)54-30-34-16-10-20-47(34)2)38-17-9-14-32-13-8-15-33(40(32)38)29-53-39-18-6-7-24-52-39;1-26(39)37(47)46-19-18-45(22-30(46)21-40-2)36-31-15-17-44(23-32(31)41-38(42-36)50-25-29-12-8-16-43(29)3)33-13-7-10-27-9-6-11-28(35(27)33)24-49-34-14-4-5-20-48-34;1-37-21-26-9-7-18-42(22-26)35-30-16-19-41(23-31(30)38-36(39-35)45-25-29-13-8-17-40(29)2)32-14-6-11-27-10-5-12-28(34(27)32)24-44-33-15-3-4-20-43-33;1-22(34)32(43)41-16-15-40(18-26(41)17-35-2)31-27-12-14-39(29-11-5-8-23-7-4-9-24(20-42)30(23)29)19-28(27)36-33(37-31)44-21-25-10-6-13-38(25)3;1-28-15-22-17-33(13-14-34(22)27(35)37-18-20-7-4-3-5-8-20)25-23-10-11-29-16-24(23)30-26(31-25)36-19-21-9-6-12-32(21)2;17-14-8-4-6-12-5-3-7-13(16(12)14)11-19-15-9-1-2-10-18-15;1-2(4)3(5)6;3-2(4,5)1-6;;;;;;;;;;;/h3-5,8-9,11-15,17,34-35,39H,6-7,10,16,18-30H2,2H3;6-7,9-11,13,29-30,34H,1,4-5,8,12,14-25H2,3H3;5-6,10-12,14,26,29,33H,3-4,7-9,13,15-25H2,2H3;4-5,7-9,11,25-26,42H,1,6,10,12-21H2,3H3;3-5,7-8,21-22,29H,6,9-19H2,2H3;3-8,15H,1-2,9-11H2;1H2,(H,5,6);1H;1H4;10*1H2/t34-,35-,39?;29-,30-,34?;26-,29-,33?;25-,26-;21-,22-;;;;;;;;;;;;;;/m00000............../s1
InChIKeySYCMYMDDZOFCJO-BJRGSZSFSA-N
MW4012.05 g/mol
LogP31.06
Rot. Bonds49

About benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[(8-bromonaphthalen-1-yl)methoxy]oxane;2-fluoro-1-[(2R)-4-[7-[8-(hydroxymethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;sulfane;2,2,2-trifluoroacetaldehyde

benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[(8-bromonaphthalen-1-yl)methoxy]oxane;2-fluoro-1-[(2R)-4-[7-[8-(hydroxymethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;sulfane;2,2,2-trifluoroacetaldehyde (PubChem CID 160969863) has the molecular formula C199H261BrF6N34O23S10 and a molecular weight of 4012.05 g/mol. Its IUPAC name is benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[(8-bromonaphthalen-1-yl)methoxy]oxane;2-fluoro-1-[(2R)-4-[7-[8-(hydroxymethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;sulfane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Namebenzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[(8-bromonaphthalen-1-yl)methoxy]oxane;2-fluoro-1-[(2R)-4-[7-[8-(hydroxymethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;sulfane;2,2,2-trifluoroacetaldehyde
PubChem CID160969863
Molecular FormulaC199H261BrF6N34O23S10
Molecular Weight4012.05 g/mol
Exact Mass4007.66
IUPAC Namebenzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[(8-bromonaphthalen-1-yl)methoxy]oxane;2-fluoro-1-[(2R)-4-[7-[8-(hydroxymethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;sulfane;2,2,2-trifluoroacetaldehyde
SMILESBrc1cccc2cccc(COC3CCCCO3)c12.C.C=C(F)C(=O)O.O=CC(F)(F)F.S.S.S.S.S.S.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(COC5CCCCO5)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(CO)c24)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(COC5CCCCO5)c24)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(COC5CCCCO5)c24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C43H51N7O5.C38H46FN7O4.C36H46N6O3.C33H38FN7O3.C27H35N7O3.C16H17BrO2.C3H3FO2.C2HF3O.CH4.10H2S/c1-44-25-35-26-49(22-23-50(35)43(51)55-28-31-11-4-3-5-12-31)41-36-19-21-48(27-37(36)45-42(46-41)54-30-34-16-10-20-47(34)2)38-17-9-14-32-13-8-15-33(40(32)38)29-53-39-18-6-7-24-52-39;1-26(39)37(47)46-19-18-45(22-30(46)21-40-2)36-31-15-17-44(23-32(31)41-38(42-36)50-25-29-12-8-16-43(29)3)33-13-7-10-27-9-6-11-28(35(27)33)24-49-34-14-4-5-20-48-34;1-37-21-26-9-7-18-42(22-26)35-30-16-19-41(23-31(30)38-36(39-35)45-25-29-13-8-17-40(29)2)32-14-6-11-27-10-5-12-28(34(27)32)24-44-33-15-3-4-20-43-33;1-22(34)32(43)41-16-15-40(18-26(41)17-35-2)31-27-12-14-39(29-11-5-8-23-7-4-9-24(20-42)30(23)29)19-28(27)36-33(37-31)44-21-25-10-6-13-38(25)3;1-28-15-22-17-33(13-14-34(22)27(35)37-18-20-7-4-3-5-8-20)25-23-10-11-29-16-24(23)30-26(31-25)36-19-21-9-6-12-32(21)2;17-14-8-4-6-12-5-3-7-13(16(12)14)11-19-15-9-1-2-10-18-15;1-2(4)3(5)6;3-2(4,5)1-6;;;;;;;;;;;/h3-5,8-9,11-15,17,34-35,39H,6-7,10,16,18-30H2,2H3;6-7,9-11,13,29-30,34H,1,4-5,8,12,14-25H2,3H3;5-6,10-12,14,26,29,33H,3-4,7-9,13,15-25H2,2H3;4-5,7-9,11,25-26,42H,1,6,10,12-21H2,3H3;3-5,7-8,21-22,29H,6,9-19H2,2H3;3-8,15H,1-2,9-11H2;1H2,(H,5,6);1H;1H4;10*1H2/t34-,35-,39?;29-,30-,34?;26-,29-,33?;25-,26-;21-,22-;;;;;;;;;;;;;;/m00000............../s1
InChIKeySYCMYMDDZOFCJO-BJRGSZSFSA-N
XLogP31.06
TPSA502.38 Ų
H-Bond Donors3
H-Bond Acceptors47
Rotatable Bonds49
Heavy Atoms273
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004012.05
LogP ≤ 531.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1047

Analyze benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[(8-bromonaphthalen-1-yl)methoxy]oxane;2-fluoro-1-[(2R)-4-[7-[8-(hydroxymethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;sulfane;2,2,2-trifluoroacetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[(8-bromonaphthalen-1-yl)methoxy]oxane;2-fluoro-1-[(2R)-4-[7-[8-(hydroxymethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;sulfane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[(8-bromonaphthalen-1-yl)methoxy]oxane;2-fluoro-1-[(2R)-4-[7-[8-(hydroxymethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;sulfane;2,2,2-trifluoroacetaldehyde (CID 160969863) is benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[(8-bromonaphthalen-1-yl)methoxy]oxane;2-fluoro-1-[(2R)-4-[7-[8-(hydroxymethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;sulfane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[(8-bromonaphthalen-1-yl)methoxy]oxane;2-fluoro-1-[(2R)-4-[7-[8-(hydroxymethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;sulfane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[(8-bromonaphthalen-1-yl)methoxy]oxane;2-fluoro-1-[(2R)-4-[7-[8-(hydroxymethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;sulfane;2,2,2-trifluoroacetaldehyde is Brc1cccc2cccc(COC3CCCCO3)c12.C.C=C(F)C(=O)O.O=CC(F)(F)F.S.S.S.S.S.S.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(COC5CCCCO5)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(CO)c24)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(COC5CCCCO5)c24)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(COC5CCCCO5)c24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[(8-bromonaphthalen-1-yl)methoxy]oxane;2-fluoro-1-[(2R)-4-[7-[8-(hydroxymethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;sulfane;2,2,2-trifluoroacetaldehyde?
The InChIKey is SYCMYMDDZOFCJO-BJRGSZSFSA-N. The full InChI is InChI=1S/C43H51N7O5.C38H46FN7O4.C36H46N6O3.C33H38FN7O3.C27H35N7O3.C16H17BrO2.C3H3FO2.C2HF3O.CH4.10H2S/c1-44-25-35-26-49(22-23-50(35)43(51)55-28-31-11-4-3-5-12-31)41-36-19-21-48(27-37(36)45-42(46-41)54-30-34-16-10-20-47(34)2)38-17-9-14-32-13-8-15-33(40(32)38)29-53-39-18-6-7-24-52-39;1-26(39)37(47)46-19-18-45(22-30(46)21-40-2)36-31-15-17-44(23-32(31)41-38(42-36)50-25-29-12-8-16-43(29)3)33-13-7-10-27-9-6-11-28(35(27)33)24-49-34-14-4-5-20-48-34;1-37-21-26-9-7-18-42(22-26)35-30-16-19-41(23-31(30)38-36(39-35)45-25-29-13-8-17-40(29)2)32-14-6-11-27-10-5-12-28(34(27)32)24-44-33-15-3-4-20-43-33;1-22(34)32(43)41-16-15-40(18-26(41)17-35-2)31-27-12-14-39(29-11-5-8-23-7-4-9-24(20-42)30(23)29)19-28(27)36-33(37-31)44-21-25-10-6-13-38(25)3;1-28-15-22-17-33(13-14-34(22)27(35)37-18-20-7-4-3-5-8-20)25-23-10-11-29-16-24(23)30-26(31-25)36-19-21-9-6-12-32(21)2;17-14-8-4-6-12-5-3-7-13(16(12)14)11-19-15-9-1-2-10-18-15;1-2(4)3(5)6;3-2(4,5)1-6;;;;;;;;;;;/h3-5,8-9,11-15,17,34-35,39H,6-7,10,16,18-30H2,2H3;6-7,9-11,13,29-30,34H,1,4-5,8,12,14-25H2,3H3;5-6,10-12,14,26,29,33H,3-4,7-9,13,15-25H2,2H3;4-5,7-9,11,25-26,42H,1,6,10,12-21H2,3H3;3-5,7-8,21-22,29H,6,9-19H2,2H3;3-8,15H,1-2,9-11H2;1H2,(H,5,6);1H;1H4;10*1H2/t34-,35-,39?;29-,30-,34?;26-,29-,33?;25-,26-;21-,22-;;;;;;;;;;;;;;/m00000............../s1.
What are the key properties of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[(8-bromonaphthalen-1-yl)methoxy]oxane;2-fluoro-1-[(2R)-4-[7-[8-(hydroxymethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;sulfane;2,2,2-trifluoroacetaldehyde?
benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[(8-bromonaphthalen-1-yl)methoxy]oxane;2-fluoro-1-[(2R)-4-[7-[8-(hydroxymethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;sulfane;2,2,2-trifluoroacetaldehyde has a molecular weight of 4012.05 g/mol, XLogP of 31.06, 49 rotatable bonds, 3 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[(8-bromonaphthalen-1-yl)methoxy]oxane;2-fluoro-1-[(2R)-4-[7-[8-(hydroxymethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;sulfane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160969863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).