(6S)-4-[(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C23H27N7O5S — CID 118062918

About (6S)-4-[(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

(6S)-4-[(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 118062918) has the molecular formula C23H27N7O5S and a molecular weight of 513.58 g/mol. Its IUPAC name is (6S)-4-[(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-4-[(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
• PubChem CID: 118062918
• Molecular Formula: C23H27N7O5S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.18
• IUPAC Name: (6S)-4-[(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
• SMILES: COc1cc2[nH]c(=O)[nH]c2cc1Nc1ncnc2[nH]c3c(c12)C[C@@H](C(=O)NCCCS(C)(=O)=O)CC3
• InChI: InChI=1S/C23H27N7O5S/c1-35-18-10-16-15(29-23(32)30-16)9-17(18)28-21-19-13-8-12(22(31)24-6-3-7-36(2,33)34)4-5-14(13)27-20(19)25-11-26-21/h9-12H,3-8H2,1-2H3,(H,24,31)(H2,29,30,32)(H2,25,26,27,28)/t12-/m0/s1
• InChIKey: ADZCCKQOISPPIS-LBPRGKRZSA-N
• XLogP: 1.54
• TPSA: 174.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The IUPAC name of (6S)-4-[(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 118062918) is (6S)-4-[(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

What is the SMILES notation for (6S)-4-[(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The canonical SMILES for (6S)-4-[(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is COc1cc2[nH]c(=O)[nH]c2cc1Nc1ncnc2[nH]c3c(c12)C[C@@H](C(=O)NCCCS(C)(=O)=O)CC3.

What is the InChIKey of (6S)-4-[(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The InChIKey is ADZCCKQOISPPIS-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H27N7O5S/c1-35-18-10-16-15(29-23(32)30-16)9-17(18)28-21-19-13-8-12(22(31)24-6-3-7-36(2,33)34)4-5-14(13)27-20(19)25-11-26-21/h9-12H,3-8H2,1-2H3,(H,24,31)(H2,29,30,32)(H2,25,26,27,28)/t12-/m0/s1.

What are the key properties of (6S)-4-[(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

(6S)-4-[(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 513.58 g/mol, XLogP of 1.54, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-[(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 118062918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).