benzyl 2-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one

C85H111Cl3N16O12 — CID 159593898

About benzyl 2-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one

benzyl 2-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 159593898) has the molecular formula C85H111Cl3N16O12 and a molecular weight of 1655.28 g/mol. Its IUPAC name is benzyl 2-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: benzyl 2-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 159593898
• Molecular Formula: C85H111Cl3N16O12
• Molecular Weight: 1655.28 g/mol
• Exact Mass: 1652.76
• IUPAC Name: benzyl 2-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(OCCCN3CCOCC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)C[C@@H]1C.C[C@@H]1CN(c2nc(Cl)nc3c2CCN(C(=O)OCc2ccccc2)C3)C[C@H](C)N1C(=O)OC(C)(C)C.C[C@@H]1CNC[C@H](C)N1C(=O)OC(C)(C)C.O=C(OCc1ccccc1)N1CCc2c(Cl)nc(Cl)nc2C1
• InChI: InChI=1S/C33H42N6O4.C26H34ClN5O4.C15H13Cl2N3O2.C11H22N2O2/c1-4-31(41)39-23(2)20-38(21-24(39)3)32-28-10-12-37(30-19-26(40)18-25-8-5-6-9-27(25)30)22-29(28)34-33(35-32)43-15-7-11-36-13-16-42-17-14-36;1-17-13-31(14-18(2)32(17)25(34)36-26(3,4)5)22-20-11-12-30(15-21(20)28-23(27)29-22)24(33)35-16-19-9-7-6-8-10-19;16-13-11-6-7-20(8-12(11)18-14(17)19-13)15(21)22-9-10-4-2-1-3-5-10;1-8-6-12-7-9(2)13(8)10(14)15-11(3,4)5/h4-6,8-9,18-19,23-24,40H,1,7,10-17,20-22H2,2-3H3;6-10,17-18H,11-16H2,1-5H3;1-5H,6-9H2;8-9,12H,6-7H2,1-5H3/t23-,24+;17-,18+;;8-,9+
• InChIKey: MKOWNDCPQOQYIT-RGBVVBQMSA-N
• XLogP: 13.35
• TPSA: 279.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1655.28
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of benzyl 2-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 159593898) is benzyl 2-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for benzyl 2-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for benzyl 2-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1[C@H](C)CN(c2nc(OCCCN3CCOCC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)C[C@@H]1C.C[C@@H]1CN(c2nc(Cl)nc3c2CCN(C(=O)OCc2ccccc2)C3)C[C@H](C)N1C(=O)OC(C)(C)C.C[C@@H]1CNC[C@H](C)N1C(=O)OC(C)(C)C.O=C(OCc1ccccc1)N1CCc2c(Cl)nc(Cl)nc2C1.

What is the InChIKey of benzyl 2-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is MKOWNDCPQOQYIT-RGBVVBQMSA-N. The full InChI is InChI=1S/C33H42N6O4.C26H34ClN5O4.C15H13Cl2N3O2.C11H22N2O2/c1-4-31(41)39-23(2)20-38(21-24(39)3)32-28-10-12-37(30-19-26(40)18-25-8-5-6-9-27(25)30)22-29(28)34-33(35-32)43-15-7-11-36-13-16-42-17-14-36;1-17-13-31(14-18(2)32(17)25(34)36-26(3,4)5)22-20-11-12-30(15-21(20)28-23(27)29-22)24(33)35-16-19-9-7-6-8-10-19;16-13-11-6-7-20(8-12(11)18-14(17)19-13)15(21)22-9-10-4-2-1-3-5-10;1-8-6-12-7-9(2)13(8)10(14)15-11(3,4)5/h4-6,8-9,18-19,23-24,40H,1,7,10-17,20-22H2,2-3H3;6-10,17-18H,11-16H2,1-5H3;1-5H,6-9H2;8-9,12H,6-7H2,1-5H3/t23-,24+;17-,18+;;8-,9+.

What are the key properties of benzyl 2-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

benzyl 2-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 1655.28 g/mol, XLogP of 13.35, 13 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159593898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).