1-[(1S)-2-methylidenecyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid

C20H19N3O2 — CID 513901

IUPAC1-[(1S)-2-methylidenecyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
SMILESC=C1CCCC[C@@H]1n1c(-c2ccccn2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C20H19N3O2/c1-13-6-2-3-8-17(13)23-18-10-9-14(20(24)25)12-16(18)22-19(23)15-7-4-5-11-21-15/h4-5,7,9-12,17H,1-3,6,8H2,(H,24,25)/t17-/m0/s1
InChIKeyRFKVTSRAYSVYCD-KRWDZBQOSA-N
MW333.39 g/mol
LogP4.47
Rot. Bonds3

About 1-[(1S)-2-methylidenecyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid

1-[(1S)-2-methylidenecyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid (PubChem CID 513901) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[(1S)-2-methylidenecyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(1S)-2-methylidenecyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
PubChem CID513901
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name1-[(1S)-2-methylidenecyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
SMILESC=C1CCCC[C@@H]1n1c(-c2ccccn2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C20H19N3O2/c1-13-6-2-3-8-17(13)23-18-10-9-14(20(24)25)12-16(18)22-19(23)15-7-4-5-11-21-15/h4-5,7,9-12,17H,1-3,6,8H2,(H,24,25)/t17-/m0/s1
InChIKeyRFKVTSRAYSVYCD-KRWDZBQOSA-N
XLogP4.47
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dabigatran
CID 216210
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Brd4770
CID 72193870
5-Benzimidazolecarboxylic acid
CID 459456
3-({7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)benzoic acid
CID 23646627
ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
1-Isopropyl-1H-benzoimidazole-5-carboxylic acid
CID 4712703
2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
2-(4-fluorophenyl)-1H-1,3-benzodiazole-6-carboxylic acid
CID 17010630
2-Methyl-1-phenyl-1H-benzimidazole-5-carboxylic acid
CID 619926
Methyl 1-phenyl-1H-benzo[d]imidazole-5-carboxylate
CID 5328469
2-(9-Ethyl-6-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid
CID 90202558

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-methylidenecyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-[(1S)-2-methylidenecyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid (CID 513901) is 1-[(1S)-2-methylidenecyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[(1S)-2-methylidenecyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[(1S)-2-methylidenecyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid is C=C1CCCC[C@@H]1n1c(-c2ccccn2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[(1S)-2-methylidenecyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid?
The InChIKey is RFKVTSRAYSVYCD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-13-6-2-3-8-17(13)23-18-10-9-14(20(24)25)12-16(18)22-19(23)15-7-4-5-11-21-15/h4-5,7,9-12,17H,1-3,6,8H2,(H,24,25)/t17-/m0/s1.
What are the key properties of 1-[(1S)-2-methylidenecyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid?
1-[(1S)-2-methylidenecyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-methylidenecyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 513901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).