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

C37H30N8O2 — CID 15780091

IUPACN-benzyl-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]pyridine-4-carboxamide
SMILESCCc1nc2ccc(N(Cc3ccccc3)C(=O)c3ccncc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C37H30N8O2/c1-2-34-39-33-17-16-29(44(23-25-8-4-3-5-9-25)36(46)28-18-20-38-21-19-28)22-32(33)37(47)45(34)24-26-12-14-27(15-13-26)30-10-6-7-11-31(30)35-40-42-43-41-35/h3-22H,2,23-24H2,1H3,(H,40,41,42,43)
InChIKeySSRRAMNPXQVYMU-UHFFFAOYSA-N
MW618.70 g/mol
LogP6.10
Rot. Bonds9

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

N-benzyl-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]pyridine-4-carboxamide (PubChem CID 15780091) has the molecular formula C37H30N8O2 and a molecular weight of 618.70 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]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]pyridine-4-carboxamide
PubChem CID15780091
Molecular FormulaC37H30N8O2
Molecular Weight618.70 g/mol
Exact Mass618.25
IUPAC NameN-benzyl-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]pyridine-4-carboxamide
SMILESCCc1nc2ccc(N(Cc3ccccc3)C(=O)c3ccncc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C37H30N8O2/c1-2-34-39-33-17-16-29(44(23-25-8-4-3-5-9-25)36(46)28-18-20-38-21-19-28)22-32(33)37(47)45(34)24-26-12-14-27(15-13-26)30-10-6-7-11-31(30)35-40-42-43-41-35/h3-22H,2,23-24H2,1H3,(H,40,41,42,43)
InChIKeySSRRAMNPXQVYMU-UHFFFAOYSA-N
XLogP6.10
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]pyridine-4-carboxamide?
The IUPAC name of 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) is N-benzyl-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]pyridine-4-carboxamide.
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]pyridine-4-carboxamide?
The canonical SMILES for N-benzyl-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]pyridine-4-carboxamide is CCc1nc2ccc(N(Cc3ccccc3)C(=O)c3ccncc3)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]pyridine-4-carboxamide?
The InChIKey is SSRRAMNPXQVYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N8O2/c1-2-34-39-33-17-16-29(44(23-25-8-4-3-5-9-25)36(46)28-18-20-38-21-19-28)22-32(33)37(47)45(34)24-26-12-14-27(15-13-26)30-10-6-7-11-31(30)35-40-42-43-41-35/h3-22H,2,23-24H2,1H3,(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]pyridine-4-carboxamide?
N-benzyl-N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]pyridine-4-carboxamide has a molecular weight of 618.70 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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]pyridine-4-carboxamide is sourced from PubChem (CID 15780091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).