N-benzyl-3-[[6-methyl-4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-pyridin-5-yl]methyl]benzamide

C38H36N6O2 — CID 139671553

IUPACN-benzyl-3-[[6-methyl-4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-pyridin-5-yl]methyl]benzamide
SMILESCCCC1=NC(C)=C(Cc2cccc(C(=O)NCc3ccccc3)c2)C(=O)C1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C38H36N6O2/c1-3-10-35-34(22-26-17-19-29(20-18-26)31-15-7-8-16-32(31)37-41-43-44-42-37)36(45)33(25(2)40-35)23-28-13-9-14-30(21-28)38(46)39-24-27-11-5-4-6-12-27/h4-9,11-21,34H,3,10,22-24H2,1-2H3,(H,39,46)(H,41,42,43,44)
InChIKeyAAVRZRCCELMURE-UHFFFAOYSA-N
MW608.75 g/mol
LogP6.96
Rot. Bonds11

About N-benzyl-3-[[6-methyl-4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-pyridin-5-yl]methyl]benzamide

N-benzyl-3-[[6-methyl-4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-pyridin-5-yl]methyl]benzamide (PubChem CID 139671553) has the molecular formula C38H36N6O2 and a molecular weight of 608.75 g/mol. Its IUPAC name is N-benzyl-3-[[6-methyl-4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-pyridin-5-yl]methyl]benzamide.

Molecular Properties

Compound NameN-benzyl-3-[[6-methyl-4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-pyridin-5-yl]methyl]benzamide
PubChem CID139671553
Molecular FormulaC38H36N6O2
Molecular Weight608.75 g/mol
Exact Mass608.29
IUPAC NameN-benzyl-3-[[6-methyl-4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-pyridin-5-yl]methyl]benzamide
SMILESCCCC1=NC(C)=C(Cc2cccc(C(=O)NCc3ccccc3)c2)C(=O)C1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C38H36N6O2/c1-3-10-35-34(22-26-17-19-29(20-18-26)31-15-7-8-16-32(31)37-41-43-44-42-37)36(45)33(25(2)40-35)23-28-13-9-14-30(21-28)38(46)39-24-27-11-5-4-6-12-27/h4-9,11-21,34H,3,10,22-24H2,1-2H3,(H,39,46)(H,41,42,43,44)
InChIKeyAAVRZRCCELMURE-UHFFFAOYSA-N
XLogP6.96
TPSA112.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-benzyl-3-[[6-methyl-4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-pyridin-5-yl]methyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-methyl-2-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoic acid
CID 67802473
3-[[1-methoxy-6-methyl-2-propyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2H-pyrimidin-5-yl]methyl]benzoic acid
CID 139671564
3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid
CID 54108331
4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carboxylic acid
CID 68573291
N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide
CID 145152753
3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide
CID 176788614
1-butyl-5-methyl-2-[2-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]ethyl]imidazole-4-carboxylic acid
CID 142630033
ethyl 2-[2,4-dioxo-6-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-3-yl]acetate
CID 67618162
6-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid
CID 19814451
4-phenyl-3-[[4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carbonyl]amino]butanoic acid
CID 67390859
(2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 10315945
ethyl 3-[[1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]methyl]benzoate
CID 67840864

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[6-methyl-4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-pyridin-5-yl]methyl]benzamide?
The IUPAC name of N-benzyl-3-[[6-methyl-4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-pyridin-5-yl]methyl]benzamide (CID 139671553) is N-benzyl-3-[[6-methyl-4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-pyridin-5-yl]methyl]benzamide.
What is the SMILES notation for N-benzyl-3-[[6-methyl-4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-pyridin-5-yl]methyl]benzamide?
The canonical SMILES for N-benzyl-3-[[6-methyl-4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-pyridin-5-yl]methyl]benzamide is CCCC1=NC(C)=C(Cc2cccc(C(=O)NCc3ccccc3)c2)C(=O)C1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of N-benzyl-3-[[6-methyl-4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-pyridin-5-yl]methyl]benzamide?
The InChIKey is AAVRZRCCELMURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N6O2/c1-3-10-35-34(22-26-17-19-29(20-18-26)31-15-7-8-16-32(31)37-41-43-44-42-37)36(45)33(25(2)40-35)23-28-13-9-14-30(21-28)38(46)39-24-27-11-5-4-6-12-27/h4-9,11-21,34H,3,10,22-24H2,1-2H3,(H,39,46)(H,41,42,43,44).
What are the key properties of N-benzyl-3-[[6-methyl-4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-pyridin-5-yl]methyl]benzamide?
N-benzyl-3-[[6-methyl-4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-pyridin-5-yl]methyl]benzamide has a molecular weight of 608.75 g/mol, XLogP of 6.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[6-methyl-4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-pyridin-5-yl]methyl]benzamide is sourced from PubChem (CID 139671553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).