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

C39H33N7O2 — CID 15780090

IUPACN-benzyl-N-[4-oxo-2-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide
SMILESCC(C)c1nc2ccc(N(Cc3ccccc3)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C39H33N7O2/c1-26(2)37-40-35-22-21-31(45(24-27-11-5-3-6-12-27)38(47)30-13-7-4-8-14-30)23-34(35)39(48)46(37)25-28-17-19-29(20-18-28)32-15-9-10-16-33(32)36-41-43-44-42-36/h3-23,26H,24-25H2,1-2H3,(H,41,42,43,44)
InChIKeyAXBAKKNMVBYNSI-UHFFFAOYSA-N
MW631.74 g/mol
LogP7.26
Rot. Bonds9

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

N-benzyl-N-[4-oxo-2-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide (PubChem CID 15780090) has the molecular formula C39H33N7O2 and a molecular weight of 631.74 g/mol. Its IUPAC name is N-benzyl-N-[4-oxo-2-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide.

Molecular Properties

Compound NameN-benzyl-N-[4-oxo-2-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide
PubChem CID15780090
Molecular FormulaC39H33N7O2
Molecular Weight631.74 g/mol
Exact Mass631.27
IUPAC NameN-benzyl-N-[4-oxo-2-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide
SMILESCC(C)c1nc2ccc(N(Cc3ccccc3)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C39H33N7O2/c1-26(2)37-40-35-22-21-31(45(24-27-11-5-3-6-12-27)38(47)30-13-7-4-8-14-30)23-34(35)39(48)46(37)25-28-17-19-29(20-18-28)32-15-9-10-16-33(32)36-41-43-44-42-36/h3-23,26H,24-25H2,1-2H3,(H,41,42,43,44)
InChIKeyAXBAKKNMVBYNSI-UHFFFAOYSA-N
XLogP7.26
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.74
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[4-oxo-2-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide?
The IUPAC name of 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) is N-benzyl-N-[4-oxo-2-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide.
What is the SMILES notation for N-benzyl-N-[4-oxo-2-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide?
The canonical SMILES for N-benzyl-N-[4-oxo-2-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide is CC(C)c1nc2ccc(N(Cc3ccccc3)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of N-benzyl-N-[4-oxo-2-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide?
The InChIKey is AXBAKKNMVBYNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N7O2/c1-26(2)37-40-35-22-21-31(45(24-27-11-5-3-6-12-27)38(47)30-13-7-4-8-14-30)23-34(35)39(48)46(37)25-28-17-19-29(20-18-28)32-15-9-10-16-33(32)36-41-43-44-42-36/h3-23,26H,24-25H2,1-2H3,(H,41,42,43,44).
What are the key properties of N-benzyl-N-[4-oxo-2-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide?
N-benzyl-N-[4-oxo-2-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide has a molecular weight of 631.74 g/mol, XLogP of 7.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[4-oxo-2-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide is sourced from PubChem (CID 15780090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).