N-[2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide

C29H34N4O2 — CID 10276939

IUPACN-[2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NC1CCCCCC1)c1ccc(-c2nc3ccc(NC(=O)C4CC5CCC4C5)cc3[nH]2)cc1
InChIInChI=1S/C29H34N4O2/c34-28(30-22-5-3-1-2-4-6-22)20-11-9-19(10-12-20)27-32-25-14-13-23(17-26(25)33-27)31-29(35)24-16-18-7-8-21(24)15-18/h9-14,17-18,21-22,24H,1-8,15-16H2,(H,30,34)(H,31,35)(H,32,33)
InChIKeyCDMSLXSWALOGSR-UHFFFAOYSA-N
MW470.62 g/mol
LogP6.06
Rot. Bonds5

About N-[2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide

N-[2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 10276939) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-[2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID10276939
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC NameN-[2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NC1CCCCCC1)c1ccc(-c2nc3ccc(NC(=O)C4CC5CCC4C5)cc3[nH]2)cc1
InChIInChI=1S/C29H34N4O2/c34-28(30-22-5-3-1-2-4-6-22)20-11-9-19(10-12-20)27-32-25-14-13-23(17-26(25)33-27)31-29(35)24-16-18-7-8-21(24)15-18/h9-14,17-18,21-22,24H,1-8,15-16H2,(H,30,34)(H,31,35)(H,32,33)
InChIKeyCDMSLXSWALOGSR-UHFFFAOYSA-N
XLogP6.06
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide (CID 10276939) is N-[2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide is O=C(NC1CCCCCC1)c1ccc(-c2nc3ccc(NC(=O)C4CC5CCC4C5)cc3[nH]2)cc1.
What is the InChIKey of N-[2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is CDMSLXSWALOGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c34-28(30-22-5-3-1-2-4-6-22)20-11-9-19(10-12-20)27-32-25-14-13-23(17-26(25)33-27)31-29(35)24-16-18-7-8-21(24)15-18/h9-14,17-18,21-22,24H,1-8,15-16H2,(H,30,34)(H,31,35)(H,32,33).
What are the key properties of N-[2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
N-[2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 470.62 g/mol, XLogP of 6.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 10276939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).