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

C38H31N7O2 — CID 15780085

IUPACN-benzyl-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide
SMILESCCc1nc2ccc(N(Cc3ccccc3)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C38H31N7O2/c1-2-35-39-34-22-21-30(44(24-26-11-5-3-6-12-26)37(46)29-13-7-4-8-14-29)23-33(34)38(47)45(35)25-27-17-19-28(20-18-27)31-15-9-10-16-32(31)36-40-42-43-41-36/h3-23H,2,24-25H2,1H3,(H,40,41,42,43)
InChIKeyOWDDEEYXFQMTKC-UHFFFAOYSA-N
MW617.71 g/mol
LogP6.70
Rot. Bonds9

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

N-benzyl-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide (PubChem CID 15780085) has the molecular formula C38H31N7O2 and a molecular weight of 617.71 g/mol. Its IUPAC name is N-benzyl-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide.

Molecular Properties

Compound NameN-benzyl-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide
PubChem CID15780085
Molecular FormulaC38H31N7O2
Molecular Weight617.71 g/mol
Exact Mass617.25
IUPAC NameN-benzyl-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide
SMILESCCc1nc2ccc(N(Cc3ccccc3)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C38H31N7O2/c1-2-35-39-34-22-21-30(44(24-26-11-5-3-6-12-26)37(46)29-13-7-4-8-14-29)23-33(34)38(47)45(35)25-27-17-19-28(20-18-27)31-15-9-10-16-32(31)36-40-42-43-41-36/h3-23H,2,24-25H2,1H3,(H,40,41,42,43)
InChIKeyOWDDEEYXFQMTKC-UHFFFAOYSA-N
XLogP6.70
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide?
The IUPAC name of N-benzyl-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide (CID 15780085) is N-benzyl-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-benzyl-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide?
The canonical SMILES for N-benzyl-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide is CCc1nc2ccc(N(Cc3ccccc3)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of N-benzyl-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide?
The InChIKey is OWDDEEYXFQMTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N7O2/c1-2-35-39-34-22-21-30(44(24-26-11-5-3-6-12-26)37(46)29-13-7-4-8-14-29)23-33(34)38(47)45(35)25-27-17-19-28(20-18-27)31-15-9-10-16-32(31)36-40-42-43-41-36/h3-23H,2,24-25H2,1H3,(H,40,41,42,43).
What are the key properties of N-benzyl-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide?
N-benzyl-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide has a molecular weight of 617.71 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide is sourced from PubChem (CID 15780085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).