(1R,9S)-11-[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C31H27N5O4 — CID 161449171

About (1R,9S)-11-[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 161449171) has the molecular formula C31H27N5O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is (1R,9S)-11-[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 161449171
• Molecular Formula: C31H27N5O4
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.21
• IUPAC Name: (1R,9S)-11-[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: COc1ncccc1-c1ccc(O)c(-c2nc3ccc(C(=O)N4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)cc3[nH]2)c1
• InChI: InChI=1S/C31H27N5O4/c1-40-30-22(4-3-11-32-30)19-8-10-27(37)23(13-19)29-33-24-9-7-20(14-25(24)34-29)31(39)35-15-18-12-21(17-35)26-5-2-6-28(38)36(26)16-18/h2-11,13-14,18,21,37H,12,15-17H2,1H3,(H,33,34)/t18-,21+/m0/s1
• InChIKey: WAHJANHNDLYHRS-GHTZIAJQSA-N
• XLogP: 4.43
• TPSA: 113.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 161449171) is (1R,9S)-11-[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ncccc1-c1ccc(O)c(-c2nc3ccc(C(=O)N4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)cc3[nH]2)c1.

What is the InChIKey of (1R,9S)-11-[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is WAHJANHNDLYHRS-GHTZIAJQSA-N. The full InChI is InChI=1S/C31H27N5O4/c1-40-30-22(4-3-11-32-30)19-8-10-27(37)23(13-19)29-33-24-9-7-20(14-25(24)34-29)31(39)35-15-18-12-21(17-35)26-5-2-6-28(38)36(26)16-18/h2-11,13-14,18,21,37H,12,15-17H2,1H3,(H,33,34)/t18-,21+/m0/s1.

What are the key properties of (1R,9S)-11-[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 533.59 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 161449171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).