1-[15-(hydroxymethyl)-10-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone

C28H36N4O3 — CID 110064988

About 1-[15-(hydroxymethyl)-10-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone

1-[15-(hydroxymethyl)-10-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (PubChem CID 110064988) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 1-[15-(hydroxymethyl)-10-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[15-(hydroxymethyl)-10-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
• PubChem CID: 110064988
• Molecular Formula: C28H36N4O3
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.28
• IUPAC Name: 1-[15-(hydroxymethyl)-10-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
• SMILES: CC(=O)N1CCCCCCCN(C(=O)c2ccc3nc(C(C)C)[nH]c3c2)Cc2ccc(CO)cc21
• InChI: InChI=1S/C28H36N4O3/c1-19(2)27-29-24-12-11-22(16-25(24)30-27)28(35)31-13-7-5-4-6-8-14-32(20(3)34)26-15-21(18-33)9-10-23(26)17-31/h9-12,15-16,19,33H,4-8,13-14,17-18H2,1-3H3,(H,29,30)
• InChIKey: XYFMNKUPSHDXRA-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 89.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[15-(hydroxymethyl)-10-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?

The IUPAC name of 1-[15-(hydroxymethyl)-10-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (CID 110064988) is 1-[15-(hydroxymethyl)-10-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone.

What is the SMILES notation for 1-[15-(hydroxymethyl)-10-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?

The canonical SMILES for 1-[15-(hydroxymethyl)-10-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is CC(=O)N1CCCCCCCN(C(=O)c2ccc3nc(C(C)C)[nH]c3c2)Cc2ccc(CO)cc21.

What is the InChIKey of 1-[15-(hydroxymethyl)-10-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?

The InChIKey is XYFMNKUPSHDXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-19(2)27-29-24-12-11-22(16-25(24)30-27)28(35)31-13-7-5-4-6-8-14-32(20(3)34)26-15-21(18-33)9-10-23(26)17-31/h9-12,15-16,19,33H,4-8,13-14,17-18H2,1-3H3,(H,29,30).

What are the key properties of 1-[15-(hydroxymethyl)-10-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?

1-[15-(hydroxymethyl)-10-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone has a molecular weight of 476.62 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[15-(hydroxymethyl)-10-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is sourced from PubChem (CID 110064988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).