methyl 8-[1-[1-[7-methoxycarbonyl-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indol-1-yl]piperidin-4-yl]pyrrolidin-3-yl]-2-[(3-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate

C56H62N10O4 — CID 156790479

About methyl 8-[1-[1-[7-methoxycarbonyl-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indol-1-yl]piperidin-4-yl]pyrrolidin-3-yl]-2-[(3-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate

methyl 8-[1-[1-[7-methoxycarbonyl-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indol-1-yl]piperidin-4-yl]pyrrolidin-3-yl]-2-[(3-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 156790479) has the molecular formula C56H62N10O4 and a molecular weight of 939.18 g/mol. Its IUPAC name is methyl 8-[1-[1-[7-methoxycarbonyl-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indol-1-yl]piperidin-4-yl]pyrrolidin-3-yl]-2-[(3-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

• Compound Name: methyl 8-[1-[1-[7-methoxycarbonyl-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indol-1-yl]piperidin-4-yl]pyrrolidin-3-yl]-2-[(3-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
• PubChem CID: 156790479
• Molecular Formula: C56H62N10O4
• Molecular Weight: 939.18 g/mol
• Exact Mass: 938.50
• IUPAC Name: methyl 8-[1-[1-[7-methoxycarbonyl-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indol-1-yl]piperidin-4-yl]pyrrolidin-3-yl]-2-[(3-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)[nH]c1cc(Cc3cccnc3)nc(N3CCC(N4CCC(c5c(C(=O)OC)ccc6c5[nH]c5nc(Cc7cccc(C)c7)nc(NCCCN7CCCCC7)c56)C4)CC3)c12
• InChI: InChI=1S/C56H62N10O4/c1-35-10-7-11-36(28-35)30-47-61-52(58-21-9-24-64-22-5-4-6-23-64)50-43-15-16-44(56(68)70-3)48(51(43)63-53(50)62-47)39-17-25-66(34-39)41-18-26-65(27-19-41)54-49-42-14-13-38(55(67)69-2)31-45(42)60-46(49)32-40(59-54)29-37-12-8-20-57-33-37/h7-8,10-16,20,28,31-33,39,41,60H,4-6,9,17-19,21-27,29-30,34H2,1-3H3,(H2,58,61,62,63)
• InChIKey: YCKARFRXYNYWBM-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 157.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.18
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 8-[1-[1-[7-methoxycarbonyl-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indol-1-yl]piperidin-4-yl]pyrrolidin-3-yl]-2-[(3-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?

The IUPAC name of methyl 8-[1-[1-[7-methoxycarbonyl-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indol-1-yl]piperidin-4-yl]pyrrolidin-3-yl]-2-[(3-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 156790479) is methyl 8-[1-[1-[7-methoxycarbonyl-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indol-1-yl]piperidin-4-yl]pyrrolidin-3-yl]-2-[(3-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate.

What is the SMILES notation for methyl 8-[1-[1-[7-methoxycarbonyl-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indol-1-yl]piperidin-4-yl]pyrrolidin-3-yl]-2-[(3-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?

The canonical SMILES for methyl 8-[1-[1-[7-methoxycarbonyl-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indol-1-yl]piperidin-4-yl]pyrrolidin-3-yl]-2-[(3-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1cc(Cc3cccnc3)nc(N3CCC(N4CCC(c5c(C(=O)OC)ccc6c5[nH]c5nc(Cc7cccc(C)c7)nc(NCCCN7CCCCC7)c56)C4)CC3)c12.

What is the InChIKey of methyl 8-[1-[1-[7-methoxycarbonyl-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indol-1-yl]piperidin-4-yl]pyrrolidin-3-yl]-2-[(3-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?

The InChIKey is YCKARFRXYNYWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H62N10O4/c1-35-10-7-11-36(28-35)30-47-61-52(58-21-9-24-64-22-5-4-6-23-64)50-43-15-16-44(56(68)70-3)48(51(43)63-53(50)62-47)39-17-25-66(34-39)41-18-26-65(27-19-41)54-49-42-14-13-38(55(67)69-2)31-45(42)60-46(49)32-40(59-54)29-37-12-8-20-57-33-37/h7-8,10-16,20,28,31-33,39,41,60H,4-6,9,17-19,21-27,29-30,34H2,1-3H3,(H2,58,61,62,63).

What are the key properties of methyl 8-[1-[1-[7-methoxycarbonyl-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indol-1-yl]piperidin-4-yl]pyrrolidin-3-yl]-2-[(3-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?

methyl 8-[1-[1-[7-methoxycarbonyl-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indol-1-yl]piperidin-4-yl]pyrrolidin-3-yl]-2-[(3-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 939.18 g/mol, XLogP of 9.35, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-[1-[1-[7-methoxycarbonyl-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indol-1-yl]piperidin-4-yl]pyrrolidin-3-yl]-2-[(3-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 156790479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).