4-(6-acetamido-1H-benzimidazol-2-yl)-N-[(3S,5R)-3-prop-2-enyl-1-bicyclo[3.3.1]nonanyl]benzamide

C28H32N4O2 — CID 89329753

IUPAC4-(6-acetamido-1H-benzimidazol-2-yl)-N-[(3S,5R)-3-prop-2-enyl-1-bicyclo[3.3.1]nonanyl]benzamide
SMILESC=CC[C@H]1C[C@H]2CCCC(NC(=O)c3ccc(-c4nc5ccc(NC(C)=O)cc5[nH]4)cc3)(C2)C1
InChIInChI=1S/C28H32N4O2/c1-3-5-19-14-20-6-4-13-28(16-19,17-20)32-27(34)22-9-7-21(8-10-22)26-30-24-12-11-23(29-18(2)33)15-25(24)31-26/h3,7-12,15,19-20H,1,4-6,13-14,16-17H2,2H3,(H,29,33)(H,30,31)(H,32,34)/t19-,20+,28?/m0/s1
InChIKeyYRPLJQDPGSMAMN-VWGXNCFZSA-N
MW456.59 g/mol
LogP5.83
Rot. Bonds6

About 4-(6-acetamido-1H-benzimidazol-2-yl)-N-[(3S,5R)-3-prop-2-enyl-1-bicyclo[3.3.1]nonanyl]benzamide

4-(6-acetamido-1H-benzimidazol-2-yl)-N-[(3S,5R)-3-prop-2-enyl-1-bicyclo[3.3.1]nonanyl]benzamide (PubChem CID 89329753) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 4-(6-acetamido-1H-benzimidazol-2-yl)-N-[(3S,5R)-3-prop-2-enyl-1-bicyclo[3.3.1]nonanyl]benzamide.

Molecular Properties

Compound Name4-(6-acetamido-1H-benzimidazol-2-yl)-N-[(3S,5R)-3-prop-2-enyl-1-bicyclo[3.3.1]nonanyl]benzamide
PubChem CID89329753
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name4-(6-acetamido-1H-benzimidazol-2-yl)-N-[(3S,5R)-3-prop-2-enyl-1-bicyclo[3.3.1]nonanyl]benzamide
SMILESC=CC[C@H]1C[C@H]2CCCC(NC(=O)c3ccc(-c4nc5ccc(NC(C)=O)cc5[nH]4)cc3)(C2)C1
InChIInChI=1S/C28H32N4O2/c1-3-5-19-14-20-6-4-13-28(16-19,17-20)32-27(34)22-9-7-21(8-10-22)26-30-24-12-11-23(29-18(2)33)15-25(24)31-26/h3,7-12,15,19-20H,1,4-6,13-14,16-17H2,2H3,(H,29,33)(H,30,31)(H,32,34)/t19-,20+,28?/m0/s1
InChIKeyYRPLJQDPGSMAMN-VWGXNCFZSA-N
XLogP5.83
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetamidophenyl)-N-(1-adamantyl)-3H-benzimidazole-5-carboxamide
CID 11304932
N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide
CID 11318815
N-(1-adamantyl)-4-[6-[(4-methylidenecyclohexanecarbonyl)amino]-1H-benzimidazol-2-yl]benzamide
CID 142169310
N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide
CID 58953867
2-[4-[[(3R)-1,3-bis(prop-2-enyl)cyclooctyl]carbamoyl]phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide
CID 89329690
4-[6-(cyclopentanecarbonylamino)-1H-benzimidazol-2-yl]-N-[(1R,3S,7S)-5-methyl-5-tricyclo[5.2.1.03,9]decanyl]benzamide
CID 142169522
N-[2-[4-(methylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide
CID 58953883
N-(2-bicyclo[2.2.1]heptanyl)-4-[6-(cyclopentanecarbonylamino)-1H-benzimidazol-2-yl]benzamide
CID 20740008
N-[4-(6-benzamido-1H-benzimidazol-2-yl)phenyl]adamantane-1-carboxamide
CID 10163454
2-[4-(1-adamantylcarbamoyl)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
CID 11488738
N-[2-[4-[(2-methylspiro[2.5]octan-8-yl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 142169407
4-[(2-phenylacetyl)amino]-N-[4-[6-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 2832124

Frequently Asked Questions

What is the IUPAC name of 4-(6-acetamido-1H-benzimidazol-2-yl)-N-[(3S,5R)-3-prop-2-enyl-1-bicyclo[3.3.1]nonanyl]benzamide?
The IUPAC name of 4-(6-acetamido-1H-benzimidazol-2-yl)-N-[(3S,5R)-3-prop-2-enyl-1-bicyclo[3.3.1]nonanyl]benzamide (CID 89329753) is 4-(6-acetamido-1H-benzimidazol-2-yl)-N-[(3S,5R)-3-prop-2-enyl-1-bicyclo[3.3.1]nonanyl]benzamide.
What is the SMILES notation for 4-(6-acetamido-1H-benzimidazol-2-yl)-N-[(3S,5R)-3-prop-2-enyl-1-bicyclo[3.3.1]nonanyl]benzamide?
The canonical SMILES for 4-(6-acetamido-1H-benzimidazol-2-yl)-N-[(3S,5R)-3-prop-2-enyl-1-bicyclo[3.3.1]nonanyl]benzamide is C=CC[C@H]1C[C@H]2CCCC(NC(=O)c3ccc(-c4nc5ccc(NC(C)=O)cc5[nH]4)cc3)(C2)C1.
What is the InChIKey of 4-(6-acetamido-1H-benzimidazol-2-yl)-N-[(3S,5R)-3-prop-2-enyl-1-bicyclo[3.3.1]nonanyl]benzamide?
The InChIKey is YRPLJQDPGSMAMN-VWGXNCFZSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-3-5-19-14-20-6-4-13-28(16-19,17-20)32-27(34)22-9-7-21(8-10-22)26-30-24-12-11-23(29-18(2)33)15-25(24)31-26/h3,7-12,15,19-20H,1,4-6,13-14,16-17H2,2H3,(H,29,33)(H,30,31)(H,32,34)/t19-,20+,28?/m0/s1.
What are the key properties of 4-(6-acetamido-1H-benzimidazol-2-yl)-N-[(3S,5R)-3-prop-2-enyl-1-bicyclo[3.3.1]nonanyl]benzamide?
4-(6-acetamido-1H-benzimidazol-2-yl)-N-[(3S,5R)-3-prop-2-enyl-1-bicyclo[3.3.1]nonanyl]benzamide has a molecular weight of 456.59 g/mol, XLogP of 5.83, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-acetamido-1H-benzimidazol-2-yl)-N-[(3S,5R)-3-prop-2-enyl-1-bicyclo[3.3.1]nonanyl]benzamide is sourced from PubChem (CID 89329753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).