N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide

C35H34N8O3 — CID 127036868

IUPACN-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C35H34N8O3/c1-4-7-31-37-32-22(2)18-26(33(44)36-20-23-12-16-27(46-3)17-13-23)19-30(32)43(31)21-24-10-14-25(15-11-24)28-8-5-6-9-29(28)34(45)38-35-39-41-42-40-35/h5-6,8-19H,4,7,20-21H2,1-3H3,(H,36,44)(H2,38,39,40,41,42,45)
InChIKeyXWQMHAWINBSVOR-UHFFFAOYSA-N
MW614.71 g/mol
LogP5.72
Rot. Bonds11

About N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide

N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 127036868) has the molecular formula C35H34N8O3 and a molecular weight of 614.71 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID127036868
Molecular FormulaC35H34N8O3
Molecular Weight614.71 g/mol
Exact Mass614.28
IUPAC NameN-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C35H34N8O3/c1-4-7-31-37-32-22(2)18-26(33(44)36-20-23-12-16-27(46-3)17-13-23)19-30(32)43(31)21-24-10-14-25(15-11-24)28-8-5-6-9-29(28)34(45)38-35-39-41-42-40-35/h5-6,8-19H,4,7,20-21H2,1-3H3,(H,36,44)(H2,38,39,40,41,42,45)
InChIKeyXWQMHAWINBSVOR-UHFFFAOYSA-N
XLogP5.72
TPSA139.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.71
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide (CID 127036868) is N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide is CCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[nH]n2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is XWQMHAWINBSVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N8O3/c1-4-7-31-37-32-22(2)18-26(33(44)36-20-23-12-16-27(46-3)17-13-23)19-30(32)43(31)21-24-10-14-25(15-11-24)28-8-5-6-9-29(28)34(45)38-35-39-41-42-40-35/h5-6,8-19H,4,7,20-21H2,1-3H3,(H,36,44)(H2,38,39,40,41,42,45).
What are the key properties of N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 614.71 g/mol, XLogP of 5.72, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 127036868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).