3-chloro-6-methyl-N-[4-[[2-oxo-3-(pyridin-2-ylmethyl)benzimidazol-1-yl]methyl]cyclohexyl]-1,2,3,6-tetrahydropyridine-5-carboxamide

C27H32ClN5O2 — CID 167055861

IUPAC3-chloro-6-methyl-N-[4-[[2-oxo-3-(pyridin-2-ylmethyl)benzimidazol-1-yl]methyl]cyclohexyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
SMILESCC1NCC(Cl)C=C1C(=O)NC1CCC(Cn2c(=O)n(Cc3ccccn3)c3ccccc32)CC1
InChIInChI=1S/C27H32ClN5O2/c1-18-23(14-20(28)15-30-18)26(34)31-21-11-9-19(10-12-21)16-32-24-7-2-3-8-25(24)33(27(32)35)17-22-6-4-5-13-29-22/h2-8,13-14,18-21,30H,9-12,15-17H2,1H3,(H,31,34)
InChIKeyHWQXBCRYUZAUIM-UHFFFAOYSA-N
MW494.04 g/mol
LogP3.45
Rot. Bonds6

About 3-chloro-6-methyl-N-[4-[[2-oxo-3-(pyridin-2-ylmethyl)benzimidazol-1-yl]methyl]cyclohexyl]-1,2,3,6-tetrahydropyridine-5-carboxamide

3-chloro-6-methyl-N-[4-[[2-oxo-3-(pyridin-2-ylmethyl)benzimidazol-1-yl]methyl]cyclohexyl]-1,2,3,6-tetrahydropyridine-5-carboxamide (PubChem CID 167055861) has the molecular formula C27H32ClN5O2 and a molecular weight of 494.04 g/mol. Its IUPAC name is 3-chloro-6-methyl-N-[4-[[2-oxo-3-(pyridin-2-ylmethyl)benzimidazol-1-yl]methyl]cyclohexyl]-1,2,3,6-tetrahydropyridine-5-carboxamide.

Molecular Properties

Compound Name3-chloro-6-methyl-N-[4-[[2-oxo-3-(pyridin-2-ylmethyl)benzimidazol-1-yl]methyl]cyclohexyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
PubChem CID167055861
Molecular FormulaC27H32ClN5O2
Molecular Weight494.04 g/mol
Exact Mass493.22
IUPAC Name3-chloro-6-methyl-N-[4-[[2-oxo-3-(pyridin-2-ylmethyl)benzimidazol-1-yl]methyl]cyclohexyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
SMILESCC1NCC(Cl)C=C1C(=O)NC1CCC(Cn2c(=O)n(Cc3ccccn3)c3ccccc32)CC1
InChIInChI=1S/C27H32ClN5O2/c1-18-23(14-20(28)15-30-18)26(34)31-21-11-9-19(10-12-21)16-32-24-7-2-3-8-25(24)33(27(32)35)17-22-6-4-5-13-29-22/h2-8,13-14,18-21,30H,9-12,15-17H2,1H3,(H,31,34)
InChIKeyHWQXBCRYUZAUIM-UHFFFAOYSA-N
XLogP3.45
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methyl-N-[4-[[2-oxo-3-(pyridin-2-ylmethyl)benzimidazol-1-yl]methyl]cyclohexyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?
The IUPAC name of 3-chloro-6-methyl-N-[4-[[2-oxo-3-(pyridin-2-ylmethyl)benzimidazol-1-yl]methyl]cyclohexyl]-1,2,3,6-tetrahydropyridine-5-carboxamide (CID 167055861) is 3-chloro-6-methyl-N-[4-[[2-oxo-3-(pyridin-2-ylmethyl)benzimidazol-1-yl]methyl]cyclohexyl]-1,2,3,6-tetrahydropyridine-5-carboxamide.
What is the SMILES notation for 3-chloro-6-methyl-N-[4-[[2-oxo-3-(pyridin-2-ylmethyl)benzimidazol-1-yl]methyl]cyclohexyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?
The canonical SMILES for 3-chloro-6-methyl-N-[4-[[2-oxo-3-(pyridin-2-ylmethyl)benzimidazol-1-yl]methyl]cyclohexyl]-1,2,3,6-tetrahydropyridine-5-carboxamide is CC1NCC(Cl)C=C1C(=O)NC1CCC(Cn2c(=O)n(Cc3ccccn3)c3ccccc32)CC1.
What is the InChIKey of 3-chloro-6-methyl-N-[4-[[2-oxo-3-(pyridin-2-ylmethyl)benzimidazol-1-yl]methyl]cyclohexyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?
The InChIKey is HWQXBCRYUZAUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O2/c1-18-23(14-20(28)15-30-18)26(34)31-21-11-9-19(10-12-21)16-32-24-7-2-3-8-25(24)33(27(32)35)17-22-6-4-5-13-29-22/h2-8,13-14,18-21,30H,9-12,15-17H2,1H3,(H,31,34).
What are the key properties of 3-chloro-6-methyl-N-[4-[[2-oxo-3-(pyridin-2-ylmethyl)benzimidazol-1-yl]methyl]cyclohexyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?
3-chloro-6-methyl-N-[4-[[2-oxo-3-(pyridin-2-ylmethyl)benzimidazol-1-yl]methyl]cyclohexyl]-1,2,3,6-tetrahydropyridine-5-carboxamide has a molecular weight of 494.04 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methyl-N-[4-[[2-oxo-3-(pyridin-2-ylmethyl)benzimidazol-1-yl]methyl]cyclohexyl]-1,2,3,6-tetrahydropyridine-5-carboxamide is sourced from PubChem (CID 167055861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).