[1-methyl-4-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]cyclohexyl] acetate

C29H29N5O4 — CID 11295210

IUPAC[1-methyl-4-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]cyclohexyl] acetate
SMILESCC(=O)OC1(C)CCC(C(=O)Nc2ccc(-c3nc4ccc(C(=O)Nc5ccccn5)cc4[nH]3)cc2)CC1
InChIInChI=1S/C29H29N5O4/c1-18(35)38-29(2)14-12-20(13-15-29)27(36)31-22-9-6-19(7-10-22)26-32-23-11-8-21(17-24(23)33-26)28(37)34-25-5-3-4-16-30-25/h3-11,16-17,20H,12-15H2,1-2H3,(H,31,36)(H,32,33)(H,30,34,37)
InChIKeyLQDLAANSCFCDOI-UHFFFAOYSA-N
MW511.58 g/mol
LogP5.33
Rot. Bonds6

About [1-methyl-4-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]cyclohexyl] acetate

[1-methyl-4-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]cyclohexyl] acetate (PubChem CID 11295210) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is [1-methyl-4-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]cyclohexyl] acetate.

Molecular Properties

Compound Name[1-methyl-4-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]cyclohexyl] acetate
PubChem CID11295210
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC Name[1-methyl-4-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]cyclohexyl] acetate
SMILESCC(=O)OC1(C)CCC(C(=O)Nc2ccc(-c3nc4ccc(C(=O)Nc5ccccn5)cc4[nH]3)cc2)CC1
InChIInChI=1S/C29H29N5O4/c1-18(35)38-29(2)14-12-20(13-15-29)27(36)31-22-9-6-19(7-10-22)26-32-23-11-8-21(17-24(23)33-26)28(37)34-25-5-3-4-16-30-25/h3-11,16-17,20H,12-15H2,1-2H3,(H,31,36)(H,32,33)(H,30,34,37)
InChIKeyLQDLAANSCFCDOI-UHFFFAOYSA-N
XLogP5.33
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(adamantane-1-carbonylamino)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-(4-benzamidophenyl)-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-[4-[(4-chlorobenzoyl)amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-[4-(cyclohexanecarbonylamino)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-[4-(cyclopentanecarbonylamino)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
CID 161005892
2-[4-(cyclohexanecarbonylamino)phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide
CID 11407983
acetic acid;N-[4-[6-(cyclopropanecarbonylamino)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 138393444
N-(4-chlorophenyl)-2-[4-(cyclohexanecarbonylamino)phenyl]-3H-benzimidazole-5-carboxamide
CID 20740072
2-[4-(1-adamantylcarbamoyl)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
CID 11488738
2-[4-[(4-hydroxyadamantane-1-carbonyl)amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
CID 11202955
N-[4-[6-[(4-fluorobenzoyl)amino]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]cycloheptanecarboxamide
CID 71131023
[4-[[2-[4-(cyclopentanecarbonylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]phenyl]chloranium
CID 142812894
N-[4-[6-[(3,4-dicyclopropylbenzoyl)amino]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]cycloheptanecarboxamide
CID 143611711
2-(4-benzamidophenyl)-N-cyclohexyl-3H-benzimidazole-5-carboxamide
CID 10274855
N-[2-[4-(cyclohexanecarbonylamino)phenyl]-3H-benzimidazol-5-yl]-3,4,5-trimethoxybenzamide
CID 20694954
4-hydroxy-N-[4-[6-[(4-hydroxycyclohexanecarbonyl)amino]-1H-benzimidazol-2-yl]phenyl]cyclohexane-1-carboxamide
CID 10140436

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]cyclohexyl] acetate?
The IUPAC name of [1-methyl-4-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]cyclohexyl] acetate (CID 11295210) is [1-methyl-4-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]cyclohexyl] acetate.
What is the SMILES notation for [1-methyl-4-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]cyclohexyl] acetate?
The canonical SMILES for [1-methyl-4-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]cyclohexyl] acetate is CC(=O)OC1(C)CCC(C(=O)Nc2ccc(-c3nc4ccc(C(=O)Nc5ccccn5)cc4[nH]3)cc2)CC1.
What is the InChIKey of [1-methyl-4-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]cyclohexyl] acetate?
The InChIKey is LQDLAANSCFCDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-18(35)38-29(2)14-12-20(13-15-29)27(36)31-22-9-6-19(7-10-22)26-32-23-11-8-21(17-24(23)33-26)28(37)34-25-5-3-4-16-30-25/h3-11,16-17,20H,12-15H2,1-2H3,(H,31,36)(H,32,33)(H,30,34,37).
What are the key properties of [1-methyl-4-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]cyclohexyl] acetate?
[1-methyl-4-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]cyclohexyl] acetate has a molecular weight of 511.58 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]cyclohexyl] acetate is sourced from PubChem (CID 11295210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).