N-(2-bicyclo[2.2.2]octanyl)-2-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide

C29H29N5O2 — CID 58953887

IUPACN-(2-bicyclo[2.2.2]octanyl)-2-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(-c3nc4ccc(C(=O)NC5CC6CCC5CC6)cc4[nH]3)cc2)nc1
InChIInChI=1S/C29H29N5O2/c1-17-2-13-26(30-16-17)34-28(35)21-9-7-20(8-10-21)27-31-23-12-11-22(15-25(23)32-27)29(36)33-24-14-18-3-5-19(24)6-4-18/h2,7-13,15-16,18-19,24H,3-6,14H2,1H3,(H,31,32)(H,33,36)(H,30,34,35)
InChIKeyRTPBMNIUDVVMNO-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.49
Rot. Bonds5

About N-(2-bicyclo[2.2.2]octanyl)-2-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide

N-(2-bicyclo[2.2.2]octanyl)-2-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 58953887) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]octanyl)-2-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.2]octanyl)-2-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID58953887
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC NameN-(2-bicyclo[2.2.2]octanyl)-2-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(-c3nc4ccc(C(=O)NC5CC6CCC5CC6)cc4[nH]3)cc2)nc1
InChIInChI=1S/C29H29N5O2/c1-17-2-13-26(30-16-17)34-28(35)21-9-7-20(8-10-21)27-31-23-12-11-22(15-25(23)32-27)29(36)33-24-14-18-3-5-19(24)6-4-18/h2,7-13,15-16,18-19,24H,3-6,14H2,1H3,(H,31,32)(H,33,36)(H,30,34,35)
InChIKeyRTPBMNIUDVVMNO-UHFFFAOYSA-N
XLogP5.49
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide
CID 58953911
N-(2-bicyclo[2.2.1]heptanyl)-2-[4-[[(1S,4S,8S,10S)-12-tricyclo[6.3.1.04,10]dodecanyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 58953888
N-(2-bicyclo[2.2.1]heptanyl)-4-[6-(cyclopentanecarbonylamino)-1H-benzimidazol-2-yl]benzamide
CID 20740008
2-[4-(cyclohexylcarbamoyl)phenyl]-N-(2-methylcyclohexyl)-3H-benzimidazole-5-carboxamide
CID 20739970
2-[4-(1-adamantylcarbamoyl)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
CID 11488738
N-cyclohexyl-2-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;N-cyclohexyl-2-[4-(pyridin-2-ylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;N-cyclohexyl-2-[4-(pyridin-3-ylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;N-cyclohexyl-2-[4-(pyridin-4-ylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;2-[4-[(2-methylcyclohexyl)carbamoyl]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-[4-[(4-oxo-1-adamantyl)carbamoyl]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;N-pyridin-3-yl-2-[4-(pyridin-2-ylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 159663267
2-(4-benzamidophenyl)-N-cyclohexyl-3H-benzimidazole-5-carboxamide
CID 10274855
N-(2-adamantyl)-2-(4-benzamidophenyl)-3H-benzimidazole-5-carboxamide
CID 20740044
N-(2-adamantyl)-2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 20740045
N-cyclooctyl-2-[4-[[4-(methoxyamino)benzoyl]amino]phenyl]-3H-benzimidazole-5-carboxamide
CID 142169238
N-(3,5-dimethylphenyl)-4-(6-methyl-1H-benzimidazol-2-yl)benzamide
CID 100578861
N-[2-[4-(methylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide
CID 58953883

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-2-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-2-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide (CID 58953887) is N-(2-bicyclo[2.2.2]octanyl)-2-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2-bicyclo[2.2.2]octanyl)-2-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(2-bicyclo[2.2.2]octanyl)-2-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide is Cc1ccc(NC(=O)c2ccc(-c3nc4ccc(C(=O)NC5CC6CCC5CC6)cc4[nH]3)cc2)nc1.
What is the InChIKey of N-(2-bicyclo[2.2.2]octanyl)-2-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is RTPBMNIUDVVMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2/c1-17-2-13-26(30-16-17)34-28(35)21-9-7-20(8-10-21)27-31-23-12-11-22(15-25(23)32-27)29(36)33-24-14-18-3-5-19(24)6-4-18/h2,7-13,15-16,18-19,24H,3-6,14H2,1H3,(H,31,32)(H,33,36)(H,30,34,35).
What are the key properties of N-(2-bicyclo[2.2.2]octanyl)-2-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide?
N-(2-bicyclo[2.2.2]octanyl)-2-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 5.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.2]octanyl)-2-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 58953887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).