3-[1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C41H55N3O4 — CID 4300897

About 3-[1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 4300897) has the molecular formula C41H55N3O4 and a molecular weight of 653.91 g/mol. Its IUPAC name is 3-[1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 4300897
• Molecular Formula: C41H55N3O4
• Molecular Weight: 653.91 g/mol
• Exact Mass: 653.42
• IUPAC Name: 3-[1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)C4CCCCC4)=C3)C2CCC2(C)C1CCC2(O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1
• InChI: InChI=1S/C41H55N3O4/c1-37-17-12-29(45)24-39(37)20-21-41(30(25-39)35(46)27-8-4-3-5-9-27)33(37)13-18-38(2)34(41)14-19-40(38,48)26-43-22-15-28(16-23-43)44-32-11-7-6-10-31(32)42-36(44)47/h6-7,10-11,20-21,25,27-29,33-34,45,48H,3-5,8-9,12-19,22-24,26H2,1-2H3,(H,42,47)
• InChIKey: QSILOHCECISGKC-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 98.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.91
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 4300897) is 3-[1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is CC12CCC(O)CC13C=CC1(C(C(=O)C4CCCCC4)=C3)C2CCC2(C)C1CCC2(O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1.

What is the InChIKey of 3-[1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is QSILOHCECISGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N3O4/c1-37-17-12-29(45)24-39(37)20-21-41(30(25-39)35(46)27-8-4-3-5-9-27)33(37)13-18-38(2)34(41)14-19-40(38,48)26-43-22-15-28(16-23-43)44-32-11-7-6-10-31(32)42-36(44)47/h6-7,10-11,20-21,25,27-29,33-34,45,48H,3-5,8-9,12-19,22-24,26H2,1-2H3,(H,42,47).

What are the key properties of 3-[1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 653.91 g/mol, XLogP of 6.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 4300897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).