[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

C28H34N4O2 — CID 58123858

IUPAC[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESCC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)N1CCCC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C28H34N4O2/c1-27(2)24-16-19-20(9-6-12-23(19)33)28(27,3)13-15-32(24)26(34)31-14-7-8-18(17-31)25-29-21-10-4-5-11-22(21)30-25/h4-6,9-12,18,24,33H,7-8,13-17H2,1-3H3,(H,29,30)/t18?,24-,28+/m1/s1
InChIKeyQYOREAZEKGWUNJ-UMOFBSICSA-N
MW458.61 g/mol
LogP5.18
Rot. Bonds1

About [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (PubChem CID 58123858) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
PubChem CID58123858
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESCC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)N1CCCC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C28H34N4O2/c1-27(2)24-16-19-20(9-6-12-23(19)33)28(27,3)13-15-32(24)26(34)31-14-7-8-18(17-31)25-29-21-10-4-5-11-22(21)30-25/h4-6,9-12,18,24,33H,7-8,13-17H2,1-3H3,(H,29,30)/t18?,24-,28+/m1/s1
InChIKeyQYOREAZEKGWUNJ-UMOFBSICSA-N
XLogP5.18
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone with MolForge

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Related Compounds

(1S,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carbonitrile
CID 58123558
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
methyl 3-(1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 110404102
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-hydroxythian-4-yl)methanone
CID 97250540
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-phenylphenyl)methanone
CID 58494516
tert-butyl 3-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidine-1-carboxylate
CID 143893016
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 25352744
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 46509091
1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 94811323
(2S)-2-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 66785121
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 51477839
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 110404095

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The IUPAC name of [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (CID 58123858) is [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)N1CCCC(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The InChIKey is QYOREAZEKGWUNJ-UMOFBSICSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-27(2)24-16-19-20(9-6-12-23(19)33)28(27,3)13-15-32(24)26(34)31-14-7-8-18(17-31)25-29-21-10-4-5-11-22(21)30-25/h4-6,9-12,18,24,33H,7-8,13-17H2,1-3H3,(H,29,30)/t18?,24-,28+/m1/s1.
What are the key properties of [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone has a molecular weight of 458.61 g/mol, XLogP of 5.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is sourced from PubChem (CID 58123858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).