2-methylpropyl N-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-methylcarbamate

C32H35N7O3 — CID 15231091

IUPAC2-methylpropyl N-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-methylcarbamate
SMILESCCCCc1nc2ccc(N(C)C(=O)OCC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C32H35N7O3/c1-5-6-11-29-33-28-17-16-24(38(4)32(41)42-20-21(2)3)18-27(28)31(40)39(29)19-22-12-14-23(15-13-22)25-9-7-8-10-26(25)30-34-36-37-35-30/h7-10,12-18,21H,5-6,11,19-20H2,1-4H3,(H,34,35,36,37)
InChIKeyUCZOYWFJUMVFHA-UHFFFAOYSA-N
MW565.68 g/mol
LogP5.86
Rot. Bonds10

About 2-methylpropyl N-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-methylcarbamate

2-methylpropyl N-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-methylcarbamate (PubChem CID 15231091) has the molecular formula C32H35N7O3 and a molecular weight of 565.68 g/mol. Its IUPAC name is 2-methylpropyl N-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-methylcarbamate.

Molecular Properties

Compound Name2-methylpropyl N-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-methylcarbamate
PubChem CID15231091
Molecular FormulaC32H35N7O3
Molecular Weight565.68 g/mol
Exact Mass565.28
IUPAC Name2-methylpropyl N-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-methylcarbamate
SMILESCCCCc1nc2ccc(N(C)C(=O)OCC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C32H35N7O3/c1-5-6-11-29-33-28-17-16-24(38(4)32(41)42-20-21(2)3)18-27(28)31(40)39(29)19-22-12-14-23(15-13-22)25-9-7-8-10-26(25)30-34-36-37-35-30/h7-10,12-18,21H,5-6,11,19-20H2,1-4H3,(H,34,35,36,37)
InChIKeyUCZOYWFJUMVFHA-UHFFFAOYSA-N
XLogP5.86
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

CID 9851889
CID 9851889
CID 9829012
CID 9829012
CID 15780085
CID 15780085
CID 15780090
CID 15780090
CID 15780091
CID 15780091
CID 15780094
CID 15780094
CID 15780095
CID 15780095
CID 44283175
CID 44283175
CID 44283480
CID 44283480
CID 44338697
CID 44338697
CID 44338708
CID 44338708
CID 44338834
CID 44338834

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-methylcarbamate?
The IUPAC name of 2-methylpropyl N-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-methylcarbamate (CID 15231091) is 2-methylpropyl N-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-methylcarbamate.
What is the SMILES notation for 2-methylpropyl N-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-methylcarbamate?
The canonical SMILES for 2-methylpropyl N-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-methylcarbamate is CCCCc1nc2ccc(N(C)C(=O)OCC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-methylpropyl N-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-methylcarbamate?
The InChIKey is UCZOYWFJUMVFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O3/c1-5-6-11-29-33-28-17-16-24(38(4)32(41)42-20-21(2)3)18-27(28)31(40)39(29)19-22-12-14-23(15-13-22)25-9-7-8-10-26(25)30-34-36-37-35-30/h7-10,12-18,21H,5-6,11,19-20H2,1-4H3,(H,34,35,36,37).
What are the key properties of 2-methylpropyl N-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-methylcarbamate?
2-methylpropyl N-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-methylcarbamate has a molecular weight of 565.68 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-methylcarbamate is sourced from PubChem (CID 15231091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).