9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-diethoxybutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide

C50H61N13O7 — CID 165156196

About 9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-diethoxybutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide

9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-diethoxybutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide (PubChem CID 165156196) has the molecular formula C50H61N13O7 and a molecular weight of 956.12 g/mol. Its IUPAC name is 9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-diethoxybutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

• Compound Name: 9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-diethoxybutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide
• PubChem CID: 165156196
• Molecular Formula: C50H61N13O7
• Molecular Weight: 956.12 g/mol
• Exact Mass: 955.48
• IUPAC Name: 9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-diethoxybutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide
• SMILES: CCOC(Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OC)c21)C(Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCCN3CCOCC3)c21)OCC
• InChI: InChI=1S/C50H61N13O7/c1-8-62-37(19-29(5)57-62)47-53-25-35-33-21-31(45(51)64)23-39(66-7)43(33)60(49(35)55-47)27-41(68-10-3)42(69-11-4)28-61-44-34(36-26-54-48(56-50(36)61)38-20-30(6)58-63(38)9-2)22-32(46(52)65)24-40(44)70-16-12-13-59-14-17-67-18-15-59/h19-26,41-42H,8-18,27-28H2,1-7H3,(H2,51,64)(H2,52,65)
• InChIKey: KXEZJTIWDSDJPQ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 232.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.12
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-diethoxybutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide?

The IUPAC name of 9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-diethoxybutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide (CID 165156196) is 9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-diethoxybutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide.

What is the SMILES notation for 9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-diethoxybutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide?

The canonical SMILES for 9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-diethoxybutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide is CCOC(Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OC)c21)C(Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCCN3CCOCC3)c21)OCC.

What is the InChIKey of 9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-diethoxybutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide?

The InChIKey is KXEZJTIWDSDJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H61N13O7/c1-8-62-37(19-29(5)57-62)47-53-25-35-33-21-31(45(51)64)23-39(66-7)43(33)60(49(35)55-47)27-41(68-10-3)42(69-11-4)28-61-44-34(36-26-54-48(56-50(36)61)38-20-30(6)58-63(38)9-2)22-32(46(52)65)24-40(44)70-16-12-13-59-14-17-67-18-15-59/h19-26,41-42H,8-18,27-28H2,1-7H3,(H2,51,64)(H2,52,65).

What are the key properties of 9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-diethoxybutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide?

9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-diethoxybutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 956.12 g/mol, XLogP of 5.68, 21 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-morpholin-4-ylpropoxy)pyrimido[4,5-b]indol-9-yl]-2,3-diethoxybutyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 165156196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).