benzyl (2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-methoxy-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate

C134H170BrN27O16 — CID 157133606

IUPACbenzyl (2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-methoxy-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate
SMILESC=CC(=O)OC(=O)C=C.COc1cccc(Br)c1C.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(OC)c2C)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(OC)c2C)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(OC)c2C)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C35H43N7O4.C30H39N7O3.C28H38N6O2.C27H35N7O3.C8H9BrO.C6H6O3/c1-25-31(13-8-14-32(25)44-4)40-17-15-29-30(22-40)37-34(45-24-27-12-9-16-39(27)3)38-33(29)41-18-19-42(28(21-41)20-36-2)35(43)46-23-26-10-6-5-7-11-26;1-6-28(38)37-16-15-36(18-23(37)17-31-3)29-24-12-14-35(26-10-7-11-27(39-5)21(26)2)19-25(24)32-30(33-29)40-20-22-9-8-13-34(22)4;1-20-25(10-5-11-26(20)35-4)33-15-12-23-24(18-33)30-28(36-19-22-9-7-13-32(22)3)31-27(23)34-14-6-8-21(17-34)16-29-2;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;1-6-7(9)4-3-5-8(6)10-2;1-3-5(7)9-6(8)4-2/h5-8,10-11,13-14,27-28H,9,12,15-24H2,1,3-4H3;6-7,10-11,22-23H,1,8-9,12-20H2,2,4-5H3;5,10-11,21-22H,6-9,12-19H2,1,3-4H3;3-5,7-8,21-22,29H,6,9-19H2,2H3;3-5H,1-2H3;3-4H,1-2H2/t27-,28-;22-,23-;2*21-,22-;;/m0000../s1
InChIKeyAJIYDRFFWAGUKK-ZOYVUQLYSA-N
MW2494.91 g/mol
LogP17.03
Rot. Bonds34

About benzyl (2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-methoxy-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate

benzyl (2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-methoxy-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate (PubChem CID 157133606) has the molecular formula C134H170BrN27O16 and a molecular weight of 2494.91 g/mol. Its IUPAC name is benzyl (2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-methoxy-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate.

Molecular Properties

Compound Namebenzyl (2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-methoxy-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate
PubChem CID157133606
Molecular FormulaC134H170BrN27O16
Molecular Weight2494.91 g/mol
Exact Mass2492.25
IUPAC Namebenzyl (2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-methoxy-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate
SMILESC=CC(=O)OC(=O)C=C.COc1cccc(Br)c1C.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(OC)c2C)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(OC)c2C)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(OC)c2C)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C35H43N7O4.C30H39N7O3.C28H38N6O2.C27H35N7O3.C8H9BrO.C6H6O3/c1-25-31(13-8-14-32(25)44-4)40-17-15-29-30(22-40)37-34(45-24-27-12-9-16-39(27)3)38-33(29)41-18-19-42(28(21-41)20-36-2)35(43)46-23-26-10-6-5-7-11-26;1-6-28(38)37-16-15-36(18-23(37)17-31-3)29-24-12-14-35(26-10-7-11-27(39-5)21(26)2)19-25(24)32-30(33-29)40-20-22-9-8-13-34(22)4;1-20-25(10-5-11-26(20)35-4)33-15-12-23-24(18-33)30-28(36-19-22-9-7-13-32(22)3)31-27(23)34-14-6-8-21(17-34)16-29-2;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;1-6-7(9)4-3-5-8(6)10-2;1-3-5(7)9-6(8)4-2/h5-8,10-11,13-14,27-28H,9,12,15-24H2,1,3-4H3;6-7,10-11,22-23H,1,8-9,12-20H2,2,4-5H3;5,10-11,21-22H,6-9,12-19H2,1,3-4H3;3-5,7-8,21-22,29H,6,9-19H2,2H3;3-5H,1-2H3;3-4H,1-2H2/t27-,28-;22-,23-;2*21-,22-;;/m0000../s1
InChIKeyAJIYDRFFWAGUKK-ZOYVUQLYSA-N
XLogP17.03
TPSA364.83 Ų
H-Bond Donors1
H-Bond Acceptors36
Rotatable Bonds34
Heavy Atoms178
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002494.91
LogP ≤ 517.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl (2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-methoxy-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-methoxy-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate?
The IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-methoxy-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate (CID 157133606) is benzyl (2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-methoxy-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate.
What is the SMILES notation for benzyl (2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-methoxy-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate?
The canonical SMILES for benzyl (2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-methoxy-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate is C=CC(=O)OC(=O)C=C.COc1cccc(Br)c1C.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(OC)c2C)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(OC)c2C)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(OC)c2C)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-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-methoxy-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate?
The InChIKey is AJIYDRFFWAGUKK-ZOYVUQLYSA-N. The full InChI is InChI=1S/C35H43N7O4.C30H39N7O3.C28H38N6O2.C27H35N7O3.C8H9BrO.C6H6O3/c1-25-31(13-8-14-32(25)44-4)40-17-15-29-30(22-40)37-34(45-24-27-12-9-16-39(27)3)38-33(29)41-18-19-42(28(21-41)20-36-2)35(43)46-23-26-10-6-5-7-11-26;1-6-28(38)37-16-15-36(18-23(37)17-31-3)29-24-12-14-35(26-10-7-11-27(39-5)21(26)2)19-25(24)32-30(33-29)40-20-22-9-8-13-34(22)4;1-20-25(10-5-11-26(20)35-4)33-15-12-23-24(18-33)30-28(36-19-22-9-7-13-32(22)3)31-27(23)34-14-6-8-21(17-34)16-29-2;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;1-6-7(9)4-3-5-8(6)10-2;1-3-5(7)9-6(8)4-2/h5-8,10-11,13-14,27-28H,9,12,15-24H2,1,3-4H3;6-7,10-11,22-23H,1,8-9,12-20H2,2,4-5H3;5,10-11,21-22H,6-9,12-19H2,1,3-4H3;3-5,7-8,21-22,29H,6,9-19H2,2H3;3-5H,1-2H3;3-4H,1-2H2/t27-,28-;22-,23-;2*21-,22-;;/m0000../s1.
What are the key properties of benzyl (2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-methoxy-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate?
benzyl (2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-methoxy-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate has a molecular weight of 2494.91 g/mol, XLogP of 17.03, 34 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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;1-bromo-3-methoxy-2-methylbenzene;1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(3-methoxy-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate is sourced from PubChem (CID 157133606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).