N-[(2-chlorophenyl)methyl]-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide

C38H30ClN7O2 — CID 15780094

IUPACN-[(2-chlorophenyl)methyl]-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide
SMILESCCc1nc2ccc(N(Cc3ccccc3Cl)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C38H30ClN7O2/c1-2-35-40-34-21-20-29(45(24-28-12-6-9-15-33(28)39)37(47)27-10-4-3-5-11-27)22-32(34)38(48)46(35)23-25-16-18-26(19-17-25)30-13-7-8-14-31(30)36-41-43-44-42-36/h3-22H,2,23-24H2,1H3,(H,41,42,43,44)
InChIKeyYLFJVEHAPQRFDF-UHFFFAOYSA-N
MW652.16 g/mol
LogP7.35
Rot. Bonds9

About N-[(2-chlorophenyl)methyl]-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide

N-[(2-chlorophenyl)methyl]-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide (PubChem CID 15780094) has the molecular formula C38H30ClN7O2 and a molecular weight of 652.16 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide
PubChem CID15780094
Molecular FormulaC38H30ClN7O2
Molecular Weight652.16 g/mol
Exact Mass651.21
IUPAC NameN-[(2-chlorophenyl)methyl]-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide
SMILESCCc1nc2ccc(N(Cc3ccccc3Cl)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C38H30ClN7O2/c1-2-35-40-34-21-20-29(45(24-28-12-6-9-15-33(28)39)37(47)27-10-4-3-5-11-27)22-32(34)38(48)46(35)23-25-16-18-26(19-17-25)30-13-7-8-14-31(30)36-41-43-44-42-36/h3-22H,2,23-24H2,1H3,(H,41,42,43,44)
InChIKeyYLFJVEHAPQRFDF-UHFFFAOYSA-N
XLogP7.35
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.16
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-pentylbenzamide
CID 9851889
3-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-1-methyl-1-propan-2-ylurea
CID 9829012
N-benzyl-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide
CID 15780085
N-benzyl-N-[4-oxo-2-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide
CID 15780090
N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-(3-methylbut-2-enyl)benzamide
CID 15780095
N-[(2-chlorophenyl)methyl]-N-[2-methyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide
CID 44283175
propyl N-benzyl-N-[4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]carbamate
CID 44338697
N-benzyl-N-[4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]pentanamide
CID 44338708
2-methylpropyl N-benzyl-N-[4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]carbamate
CID 44338834
{2-Butyl-4-oxo-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3,4-dihydro-quinazolin-6-yl}-methyl-carbamic acid isobutyl ester
CID 15231091
2-Butyl-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-quinazolin-4-one
CID 19087866
6-Amino-2-butyl-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-quinazolin-4-one
CID 44274673

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide (CID 15780094) is N-[(2-chlorophenyl)methyl]-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide is CCc1nc2ccc(N(Cc3ccccc3Cl)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide?
The InChIKey is YLFJVEHAPQRFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30ClN7O2/c1-2-35-40-34-21-20-29(45(24-28-12-6-9-15-33(28)39)37(47)27-10-4-3-5-11-27)22-32(34)38(48)46(35)23-25-16-18-26(19-17-25)30-13-7-8-14-31(30)36-41-43-44-42-36/h3-22H,2,23-24H2,1H3,(H,41,42,43,44).
What are the key properties of N-[(2-chlorophenyl)methyl]-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide?
N-[(2-chlorophenyl)methyl]-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide has a molecular weight of 652.16 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide is sourced from PubChem (CID 15780094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).