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

C30H30N4O3 — CID 58953877

IUPACN-(2-bicyclo[2.2.2]octanyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3nc4ccc(C(=O)NC5CC6CCC5CC6)cc4[nH]3)cc2)cc1
InChIInChI=1S/C30H30N4O3/c1-37-24-13-11-23(12-14-24)31-29(35)21-8-6-20(7-9-21)28-32-25-15-10-22(17-27(25)33-28)30(36)34-26-16-18-2-4-19(26)5-3-18/h6-15,17-19,26H,2-5,16H2,1H3,(H,31,35)(H,32,33)(H,34,36)
InChIKeyOIPRTAGSFPPDLY-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.80
Rot. Bonds6

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

N-(2-bicyclo[2.2.2]octanyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 58953877) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]octanyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.2]octanyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID58953877
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC NameN-(2-bicyclo[2.2.2]octanyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3nc4ccc(C(=O)NC5CC6CCC5CC6)cc4[nH]3)cc2)cc1
InChIInChI=1S/C30H30N4O3/c1-37-24-13-11-23(12-14-24)31-29(35)21-8-6-20(7-9-21)28-32-25-15-10-22(17-27(25)33-28)30(36)34-26-16-18-2-4-19(26)5-3-18/h6-15,17-19,26H,2-5,16H2,1H3,(H,31,35)(H,32,33)(H,34,36)
InChIKeyOIPRTAGSFPPDLY-UHFFFAOYSA-N
XLogP5.80
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide (CID 58953877) is N-(2-bicyclo[2.2.2]octanyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2-bicyclo[2.2.2]octanyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(2-bicyclo[2.2.2]octanyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide is COc1ccc(NC(=O)c2ccc(-c3nc4ccc(C(=O)NC5CC6CCC5CC6)cc4[nH]3)cc2)cc1.
What is the InChIKey of N-(2-bicyclo[2.2.2]octanyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is OIPRTAGSFPPDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-37-24-13-11-23(12-14-24)31-29(35)21-8-6-20(7-9-21)28-32-25-15-10-22(17-27(25)33-28)30(36)34-26-16-18-2-4-19(26)5-3-18/h6-15,17-19,26H,2-5,16H2,1H3,(H,31,35)(H,32,33)(H,34,36).
What are the key properties of N-(2-bicyclo[2.2.2]octanyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide?
N-(2-bicyclo[2.2.2]octanyl)-2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 494.60 g/mol, XLogP of 5.80, 6 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-[(4-methoxyphenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 58953877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).