benzyl 4-[2-[[(2R)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5R)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (5R)-5-[[7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;methane;prop-2-enoyl prop-2-enoate

C126H163N17O18S — CID 157219514

About benzyl 4-[2-[[(2R)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5R)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (5R)-5-[[7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;methane;prop-2-enoyl prop-2-enoate

benzyl 4-[2-[[(2R)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5R)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (5R)-5-[[7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;methane;prop-2-enoyl prop-2-enoate (PubChem CID 157219514) has the molecular formula C126H163N17O18S and a molecular weight of 2235.86 g/mol. Its IUPAC name is benzyl 4-[2-[[(2R)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5R)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (5R)-5-[[7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;methane;prop-2-enoyl prop-2-enoate.

Molecular Properties

• Compound Name: benzyl 4-[2-[[(2R)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5R)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (5R)-5-[[7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;methane;prop-2-enoyl prop-2-enoate
• PubChem CID: 157219514
• Molecular Formula: C126H163N17O18S
• Molecular Weight: 2235.86 g/mol
• Exact Mass: 2234.21
• IUPAC Name: benzyl 4-[2-[[(2R)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5R)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (5R)-5-[[7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;methane;prop-2-enoyl prop-2-enoate
• SMILES: C.C=CC(=O)OC(=O)C=C.CC(C)(C)OC(=O)N1[C@@H](CO)CCC1(C)C.CC(C)(C)OC(=O)N1[C@@H](COc2nc3c(c(N4CCCCC4)n2)CCN(c2cc(O)cc4ccccc24)C3)CCC1(C)C.Cc1cc(N2CCc3c(nc(OC[C@H]4CCC(C)(C)N4C(=O)OC(C)(C)C)nc3N3CCN(C(=O)OCc4ccccc4)CC3)C2)c2ccccc2c1.Cc1cc(N2CCc3c(nc(S(C)=O)nc3N3CCN(C(=O)OCc4ccccc4)CC3)C2)c2ccccc2c1
• InChI: InChI=1S/C42H52N6O5.C34H45N5O4.C31H33N5O3S.C12H23NO3.C6H6O3.CH4/c1-29-24-31-14-10-11-15-33(31)36(25-29)47-19-17-34-35(26-47)43-38(51-28-32-16-18-42(5,6)48(32)40(50)53-41(2,3)4)44-37(34)45-20-22-46(23-21-45)39(49)52-27-30-12-8-7-9-13-30;1-33(2,3)43-32(41)39-24(13-15-34(39,4)5)22-42-31-35-28-21-38(29-20-25(40)19-23-11-7-8-12-26(23)29)18-14-27(28)30(36-31)37-16-9-6-10-17-37;1-22-18-24-10-6-7-11-25(24)28(19-22)36-13-12-26-27(20-36)32-30(40(2)38)33-29(26)34-14-16-35(17-15-34)31(37)39-21-23-8-4-3-5-9-23;1-11(2,3)16-10(15)13-9(8-14)6-7-12(13,4)5;1-3-5(7)9-6(8)4-2;/h7-15,24-25,32H,16-23,26-28H2,1-6H3;7-8,11-12,19-20,24,40H,6,9-10,13-18,21-22H2,1-5H3;3-11,18-19H,12-17,20-21H2,1-2H3;9,14H,6-8H2,1-5H3;3-4H,1-2H2;1H4/t32-;24-;;9-;;/m11.1../s1
• InChIKey: ASUVFSDYXQWTQL-NZFGNYGCSA-N
• XLogP: 21.88
• TPSA: 363.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2235.86
LogP ≤ 5	21.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[[(2R)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5R)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (5R)-5-[[7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;methane;prop-2-enoyl prop-2-enoate?

The IUPAC name of benzyl 4-[2-[[(2R)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5R)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (5R)-5-[[7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;methane;prop-2-enoyl prop-2-enoate (CID 157219514) is benzyl 4-[2-[[(2R)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5R)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (5R)-5-[[7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;methane;prop-2-enoyl prop-2-enoate.

What is the SMILES notation for benzyl 4-[2-[[(2R)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5R)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (5R)-5-[[7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;methane;prop-2-enoyl prop-2-enoate?

The canonical SMILES for benzyl 4-[2-[[(2R)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5R)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (5R)-5-[[7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;methane;prop-2-enoyl prop-2-enoate is C.C=CC(=O)OC(=O)C=C.CC(C)(C)OC(=O)N1[C@@H](CO)CCC1(C)C.CC(C)(C)OC(=O)N1[C@@H](COc2nc3c(c(N4CCCCC4)n2)CCN(c2cc(O)cc4ccccc24)C3)CCC1(C)C.Cc1cc(N2CCc3c(nc(OC[C@H]4CCC(C)(C)N4C(=O)OC(C)(C)C)nc3N3CCN(C(=O)OCc4ccccc4)CC3)C2)c2ccccc2c1.Cc1cc(N2CCc3c(nc(S(C)=O)nc3N3CCN(C(=O)OCc4ccccc4)CC3)C2)c2ccccc2c1.

What is the InChIKey of benzyl 4-[2-[[(2R)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5R)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (5R)-5-[[7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;methane;prop-2-enoyl prop-2-enoate?

The InChIKey is ASUVFSDYXQWTQL-NZFGNYGCSA-N. The full InChI is InChI=1S/C42H52N6O5.C34H45N5O4.C31H33N5O3S.C12H23NO3.C6H6O3.CH4/c1-29-24-31-14-10-11-15-33(31)36(25-29)47-19-17-34-35(26-47)43-38(51-28-32-16-18-42(5,6)48(32)40(50)53-41(2,3)4)44-37(34)45-20-22-46(23-21-45)39(49)52-27-30-12-8-7-9-13-30;1-33(2,3)43-32(41)39-24(13-15-34(39,4)5)22-42-31-35-28-21-38(29-20-25(40)19-23-11-7-8-12-26(23)29)18-14-27(28)30(36-31)37-16-9-6-10-17-37;1-22-18-24-10-6-7-11-25(24)28(19-22)36-13-12-26-27(20-36)32-30(40(2)38)33-29(26)34-14-16-35(17-15-34)31(37)39-21-23-8-4-3-5-9-23;1-11(2,3)16-10(15)13-9(8-14)6-7-12(13,4)5;1-3-5(7)9-6(8)4-2;/h7-15,24-25,32H,16-23,26-28H2,1-6H3;7-8,11-12,19-20,24,40H,6,9-10,13-18,21-22H2,1-5H3;3-11,18-19H,12-17,20-21H2,1-2H3;9,14H,6-8H2,1-5H3;3-4H,1-2H2;1H4/t32-;24-;;9-;;/m11.1../s1.

What are the key properties of benzyl 4-[2-[[(2R)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5R)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (5R)-5-[[7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;methane;prop-2-enoyl prop-2-enoate?

benzyl 4-[2-[[(2R)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5R)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (5R)-5-[[7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;methane;prop-2-enoyl prop-2-enoate has a molecular weight of 2235.86 g/mol, XLogP of 21.88, 20 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[2-[[(2R)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5R)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (5R)-5-[[7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-2,2-dimethylpyrrolidine-1-carboxylate;methane;prop-2-enoyl prop-2-enoate is sourced from PubChem (CID 157219514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).