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

C34H40N4O2 — CID 58953888

IUPACN-(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
SMILESO=C(NC1CC2CCC1C2)c1ccc2nc(-c3ccc(C(=O)NC4[C@H]5CCC[C@H]6CC[C@H]4C[C@@H]6C5)cc3)[nH]c2c1
InChIInChI=1S/C34H40N4O2/c39-33(38-31-24-3-1-2-20-6-11-25(31)17-27(20)16-24)22-9-7-21(8-10-22)32-35-28-13-12-26(18-30(28)36-32)34(40)37-29-15-19-4-5-23(29)14-19/h7-10,12-13,18-20,23-25,27,29,31H,1-6,11,14-17H2,(H,35,36)(H,37,40)(H,38,39)/t19?,20-,23?,24-,25-,27-,29?,31?/m0/s1
InChIKeyHIULZOUPBPTRJI-MSMOIRGOSA-N
MW536.72 g/mol
LogP6.48
Rot. Bonds5

About 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

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 (PubChem CID 58953888) has the molecular formula C34H40N4O2 and a molecular weight of 536.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID58953888
Molecular FormulaC34H40N4O2
Molecular Weight536.72 g/mol
Exact Mass536.32
IUPAC NameN-(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
SMILESO=C(NC1CC2CCC1C2)c1ccc2nc(-c3ccc(C(=O)NC4[C@H]5CCC[C@H]6CC[C@H]4C[C@@H]6C5)cc3)[nH]c2c1
InChIInChI=1S/C34H40N4O2/c39-33(38-31-24-3-1-2-20-6-11-25(31)17-27(20)16-24)22-9-7-21(8-10-22)32-35-28-13-12-26(18-30(28)36-32)34(40)37-29-15-19-4-5-23(29)14-19/h7-10,12-13,18-20,23-25,27,29,31H,1-6,11,14-17H2,(H,35,36)(H,37,40)(H,38,39)/t19?,20-,23?,24-,25-,27-,29?,31?/m0/s1
InChIKeyHIULZOUPBPTRJI-MSMOIRGOSA-N
XLogP6.48
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

N-(2-adamantyl)-2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 20740045
N-(2-bicyclo[2.2.1]heptanyl)-4-[6-(cyclopentanecarbonylamino)-1H-benzimidazol-2-yl]benzamide
CID 20740008
2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide
CID 58953911
N-(2-adamantyl)-2-(4-benzamidophenyl)-3H-benzimidazole-5-carboxamide
CID 20740044
N-(2-bicyclo[2.2.2]octanyl)-2-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 58953887
2-[4-(cyclohexylcarbamoyl)phenyl]-N-(2-methylcyclohexyl)-3H-benzimidazole-5-carboxamide
CID 20739970
N-(2-adamantyl)-2-[4-(bicyclo[2.2.1]heptane-2-carbonylamino)phenyl]-3H-benzimidazole-5-carboxamide;2-(4-benzamidophenyl)-N-(2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide;N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(cyclohexanecarbonylamino)phenyl]-3H-benzimidazole-5-carboxamide;2-[4-(cyclohexanecarbonylamino)phenyl]-N-(2-phenylcyclopropyl)-3H-benzimidazole-5-carboxamide;2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-(2-phenylcyclopropyl)-3H-benzimidazole-5-carboxamide
CID 162136774
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 1338021
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 6980977
N-cyclohexyl-2-[4-[(2-ethenylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 142169327
N-[2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 10276939
2-(4-aminophenyl)-N-cyclohexyl-3H-benzimidazole-5-carboxamide
CID 11359566

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC1CC2CCC1C2)c1ccc2nc(-c3ccc(C(=O)NC4[C@H]5CCC[C@H]6CC[C@H]4C[C@@H]6C5)cc3)[nH]c2c1.
What is the InChIKey of 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?
The InChIKey is HIULZOUPBPTRJI-MSMOIRGOSA-N. The full InChI is InChI=1S/C34H40N4O2/c39-33(38-31-24-3-1-2-20-6-11-25(31)17-27(20)16-24)22-9-7-21(8-10-22)32-35-28-13-12-26(18-30(28)36-32)34(40)37-29-15-19-4-5-23(29)14-19/h7-10,12-13,18-20,23-25,27,29,31H,1-6,11,14-17H2,(H,35,36)(H,37,40)(H,38,39)/t19?,20-,23?,24-,25-,27-,29?,31?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 536.72 g/mol, XLogP of 6.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58953888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).