3-[1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-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

C39H47N3O5 — CID 6725531

IUPAC3-[1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-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
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c2ccc(cc2C(=O)c2ccco2)C[C@@H](O)CC1
InChIInChI=1S/C39H47N3O5/c1-26-7-5-18-38(2)32(30-14-12-27(23-29(43)13-11-26)24-31(30)36(44)35-10-6-22-47-35)15-19-39(38,46)25-41-20-16-28(17-21-41)42-34-9-4-3-8-33(34)40-37(42)45/h3-4,6-10,12,14,22,24,28-29,32,43,46H,5,11,13,15-21,23,25H2,1-2H3,(H,40,45)/t29-,32-,38-,39+/m0/s1
InChIKeyAOOMVBVCFBVFDL-XBKHFXBASA-N
MW637.82 g/mol
LogP6.53
Rot. Bonds5

About 3-[1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-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-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-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 6725531) has the molecular formula C39H47N3O5 and a molecular weight of 637.82 g/mol. Its IUPAC name is 3-[1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-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-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-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 CID6725531
Molecular FormulaC39H47N3O5
Molecular Weight637.82 g/mol
Exact Mass637.35
IUPAC Name3-[1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-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
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c2ccc(cc2C(=O)c2ccco2)C[C@@H](O)CC1
InChIInChI=1S/C39H47N3O5/c1-26-7-5-18-38(2)32(30-14-12-27(23-29(43)13-11-26)24-31(30)36(44)35-10-6-22-47-35)15-19-39(38,46)25-41-20-16-28(17-21-41)42-34-9-4-3-8-33(34)40-37(42)45/h3-4,6-10,12,14,22,24,28-29,32,43,46H,5,11,13,15-21,23,25H2,1-2H3,(H,40,45)/t29-,32-,38-,39+/m0/s1
InChIKeyAOOMVBVCFBVFDL-XBKHFXBASA-N
XLogP6.53
TPSA111.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.82
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-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-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-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-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-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 6725531) is 3-[1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-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-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-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-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-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 CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c2ccc(cc2C(=O)c2ccco2)C[C@@H](O)CC1.
What is the InChIKey of 3-[1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-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 AOOMVBVCFBVFDL-XBKHFXBASA-N. The full InChI is InChI=1S/C39H47N3O5/c1-26-7-5-18-38(2)32(30-14-12-27(23-29(43)13-11-26)24-31(30)36(44)35-10-6-22-47-35)15-19-39(38,46)25-41-20-16-28(17-21-41)42-34-9-4-3-8-33(34)40-37(42)45/h3-4,6-10,12,14,22,24,28-29,32,43,46H,5,11,13,15-21,23,25H2,1-2H3,(H,40,45)/t29-,32-,38-,39+/m0/s1.
What are the key properties of 3-[1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-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-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-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 637.82 g/mol, XLogP of 6.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-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 6725531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).