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

C36H33N7O2 — CID 15780095

IUPACN-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-(3-methylbut-2-enyl)benzamide
SMILESCCc1nc2ccc(N(CC=C(C)C)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C36H33N7O2/c1-4-33-37-32-19-18-28(42(21-20-24(2)3)35(44)27-10-6-5-7-11-27)22-31(32)36(45)43(33)23-25-14-16-26(17-15-25)29-12-8-9-13-30(29)34-38-40-41-39-34/h5-20,22H,4,21,23H2,1-3H3,(H,38,39,40,41)
InChIKeyALZKZYQRFDKNDI-UHFFFAOYSA-N
MW595.71 g/mol
LogP6.47
Rot. Bonds9

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

N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-(3-methylbut-2-enyl)benzamide (PubChem CID 15780095) has the molecular formula C36H33N7O2 and a molecular weight of 595.71 g/mol. Its IUPAC name is N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-(3-methylbut-2-enyl)benzamide.

Molecular Properties

Compound NameN-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-(3-methylbut-2-enyl)benzamide
PubChem CID15780095
Molecular FormulaC36H33N7O2
Molecular Weight595.71 g/mol
Exact Mass595.27
IUPAC NameN-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-(3-methylbut-2-enyl)benzamide
SMILESCCc1nc2ccc(N(CC=C(C)C)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C36H33N7O2/c1-4-33-37-32-19-18-28(42(21-20-24(2)3)35(44)27-10-6-5-7-11-27)22-31(32)36(45)43(33)23-25-14-16-26(17-15-25)29-12-8-9-13-30(29)34-38-40-41-39-34/h5-20,22H,4,21,23H2,1-3H3,(H,38,39,40,41)
InChIKeyALZKZYQRFDKNDI-UHFFFAOYSA-N
XLogP6.47
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.71
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
N-Benzyl-N-(2-Ethyl-4-Oxo-3-{[2'-(2h-Tetrazol-5-Yl)[1,1'-Biphenyl]-4-Yl]methyl}-3,4-Dihydroquinazolin-6-Yl)thiophene-2-Carboxamide
CID 15780052
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
6-(3-phenylprop-1-ynyl)-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]quinazolin-4-one
CID 10237960
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-benzyl-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]pyridine-4-carboxamide
CID 15780091
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
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
N-benzyl-N-[4-oxo-2-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]thiophene-2-carboxamide
CID 44283480
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

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-(3-methylbut-2-enyl)benzamide?
The IUPAC name of 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) is N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-(3-methylbut-2-enyl)benzamide.
What is the SMILES notation for N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-(3-methylbut-2-enyl)benzamide?
The canonical SMILES for N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-(3-methylbut-2-enyl)benzamide is CCc1nc2ccc(N(CC=C(C)C)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-(3-methylbut-2-enyl)benzamide?
The InChIKey is ALZKZYQRFDKNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N7O2/c1-4-33-37-32-19-18-28(42(21-20-24(2)3)35(44)27-10-6-5-7-11-27)22-31(32)36(45)43(33)23-25-14-16-26(17-15-25)29-12-8-9-13-30(29)34-38-40-41-39-34/h5-20,22H,4,21,23H2,1-3H3,(H,38,39,40,41).
What are the key properties of N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-(3-methylbut-2-enyl)benzamide?
N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-(3-methylbut-2-enyl)benzamide has a molecular weight of 595.71 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-(3-methylbut-2-enyl)benzamide is sourced from PubChem (CID 15780095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).