9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indole-6-carboxamide

C41H46N12O5 — CID 146831979

IUPAC9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indole-6-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(C)c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCCOC)c21
InChIInChI=1S/C41H46N12O5/c1-7-52-31(17-24(4)48-52)38-44-22-29-28-19-27(37(43)55)21-33(58-15-11-14-57-6)35(28)50(39(29)46-38)12-9-10-13-51-34-23(3)16-26(36(42)54)20-30(34)45-41(51)47-40(56)32-18-25(5)49-53(32)8-2/h9-10,16-22H,7-8,11-15H2,1-6H3,(H2,42,54)(H2,43,55)(H,45,47,56)/b10-9+
InChIKeySEJMUOFPSGPTHP-MDZDMXLPSA-N
MW786.90 g/mol
LogP5.08
Rot. Bonds16

About 9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indole-6-carboxamide

9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 146831979) has the molecular formula C41H46N12O5 and a molecular weight of 786.90 g/mol. Its IUPAC name is 9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indole-6-carboxamide
PubChem CID146831979
Molecular FormulaC41H46N12O5
Molecular Weight786.90 g/mol
Exact Mass786.37
IUPAC Name9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indole-6-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(C)c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCCOC)c21
InChIInChI=1S/C41H46N12O5/c1-7-52-31(17-24(4)48-52)38-44-22-29-28-19-27(37(43)55)21-33(58-15-11-14-57-6)35(28)50(39(29)46-38)12-9-10-13-51-34-23(3)16-26(36(42)54)20-30(34)45-41(51)47-40(56)32-18-25(5)49-53(32)8-2/h9-10,16-22H,7-8,11-15H2,1-6H3,(H2,42,54)(H2,43,55)(H,45,47,56)/b10-9+
InChIKeySEJMUOFPSGPTHP-MDZDMXLPSA-N
XLogP5.08
TPSA217.91 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.90
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of 9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indole-6-carboxamide (CID 146831979) is 9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for 9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for 9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indole-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(C)c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCCOC)c21.
What is the InChIKey of 9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is SEJMUOFPSGPTHP-MDZDMXLPSA-N. The full InChI is InChI=1S/C41H46N12O5/c1-7-52-31(17-24(4)48-52)38-44-22-29-28-19-27(37(43)55)21-33(58-15-11-14-57-6)35(28)50(39(29)46-38)12-9-10-13-51-34-23(3)16-26(36(42)54)20-30(34)45-41(51)47-40(56)32-18-25(5)49-53(32)8-2/h9-10,16-22H,7-8,11-15H2,1-6H3,(H2,42,54)(H2,43,55)(H,45,47,56)/b10-9+.
What are the key properties of 9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indole-6-carboxamide?
9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 786.90 g/mol, XLogP of 5.08, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 146831979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).