3-[1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C42H51N3O5 — CID 4608687

IUPAC3-[1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(C(=O)c2cc3ccc2C2CCC(O)(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)C2(C)CCC=C(C)CCC(O)C3)cc1
InChIInChI=1S/C42H51N3O5/c1-28-7-6-21-41(2)36(34-17-11-29(25-32(46)14-10-28)26-35(34)39(47)30-12-15-33(50-3)16-13-30)18-22-42(41,49)27-44-23-19-31(20-24-44)45-38-9-5-4-8-37(38)43-40(45)48/h4-5,7-9,11-13,15-17,26,31-32,36,46,49H,6,10,14,18-25,27H2,1-3H3,(H,43,48)
InChIKeyUILJJXQPPFZYKZ-UHFFFAOYSA-N
MW677.89 g/mol
LogP6.94
Rot. Bonds6

About 3-[1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 4608687) has the molecular formula C42H51N3O5 and a molecular weight of 677.89 g/mol. Its IUPAC name is 3-[1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID4608687
Molecular FormulaC42H51N3O5
Molecular Weight677.89 g/mol
Exact Mass677.38
IUPAC Name3-[1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(C(=O)c2cc3ccc2C2CCC(O)(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)C2(C)CCC=C(C)CCC(O)C3)cc1
InChIInChI=1S/C42H51N3O5/c1-28-7-6-21-41(2)36(34-17-11-29(25-32(46)14-10-28)26-35(34)39(47)30-12-15-33(50-3)16-13-30)18-22-42(41,49)27-44-23-19-31(20-24-44)45-38-9-5-4-8-37(38)43-40(45)48/h4-5,7-9,11-13,15-17,26,31-32,36,46,49H,6,10,14,18-25,27H2,1-3H3,(H,43,48)
InChIKeyUILJJXQPPFZYKZ-UHFFFAOYSA-N
XLogP6.94
TPSA107.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.89
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 4608687) is 3-[1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1ccc(C(=O)c2cc3ccc2C2CCC(O)(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)C2(C)CCC=C(C)CCC(O)C3)cc1.
What is the InChIKey of 3-[1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is UILJJXQPPFZYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N3O5/c1-28-7-6-21-41(2)36(34-17-11-29(25-32(46)14-10-28)26-35(34)39(47)30-12-15-33(50-3)16-13-30)18-22-42(41,49)27-44-23-19-31(20-24-44)45-38-9-5-4-8-37(38)43-40(45)48/h4-5,7-9,11-13,15-17,26,31-32,36,46,49H,6,10,14,18-25,27H2,1-3H3,(H,43,48).
What are the key properties of 3-[1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 677.89 g/mol, XLogP of 6.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 4608687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).