2-[6-[3-(azetidin-1-ylmethyl)phenyl]-4-oxo-2-phenylquinazolin-3-yl]-N-cyclopentylacetamide

C31H32N4O2 — CID 54583808

IUPAC2-[6-[3-(azetidin-1-ylmethyl)phenyl]-4-oxo-2-phenylquinazolin-3-yl]-N-cyclopentylacetamide
SMILESO=C(Cn1c(-c2ccccc2)nc2ccc(-c3cccc(CN4CCC4)c3)cc2c1=O)NC1CCCC1
InChIInChI=1S/C31H32N4O2/c36-29(32-26-12-4-5-13-26)21-35-30(23-9-2-1-3-10-23)33-28-15-14-25(19-27(28)31(35)37)24-11-6-8-22(18-24)20-34-16-7-17-34/h1-3,6,8-11,14-15,18-19,26H,4-5,7,12-13,16-17,20-21H2,(H,32,36)
InChIKeyHHXIWWPZXCXBOI-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.99
Rot. Bonds7

About 2-[6-[3-(azetidin-1-ylmethyl)phenyl]-4-oxo-2-phenylquinazolin-3-yl]-N-cyclopentylacetamide

2-[6-[3-(azetidin-1-ylmethyl)phenyl]-4-oxo-2-phenylquinazolin-3-yl]-N-cyclopentylacetamide (PubChem CID 54583808) has the molecular formula C31H32N4O2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-[6-[3-(azetidin-1-ylmethyl)phenyl]-4-oxo-2-phenylquinazolin-3-yl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[6-[3-(azetidin-1-ylmethyl)phenyl]-4-oxo-2-phenylquinazolin-3-yl]-N-cyclopentylacetamide
PubChem CID54583808
Molecular FormulaC31H32N4O2
Molecular Weight492.62 g/mol
Exact Mass492.25
IUPAC Name2-[6-[3-(azetidin-1-ylmethyl)phenyl]-4-oxo-2-phenylquinazolin-3-yl]-N-cyclopentylacetamide
SMILESO=C(Cn1c(-c2ccccc2)nc2ccc(-c3cccc(CN4CCC4)c3)cc2c1=O)NC1CCCC1
InChIInChI=1S/C31H32N4O2/c36-29(32-26-12-4-5-13-26)21-35-30(23-9-2-1-3-10-23)33-28-15-14-25(19-27(28)31(35)37)24-11-6-8-22(18-24)20-34-16-7-17-34/h1-3,6,8-11,14-15,18-19,26H,4-5,7,12-13,16-17,20-21H2,(H,32,36)
InChIKeyHHXIWWPZXCXBOI-UHFFFAOYSA-N
XLogP4.99
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(azetidin-1-ylmethyl)phenyl]-4-oxo-2-phenylquinazolin-3-yl]-N-cyclopentylacetamide?
The IUPAC name of 2-[6-[3-(azetidin-1-ylmethyl)phenyl]-4-oxo-2-phenylquinazolin-3-yl]-N-cyclopentylacetamide (CID 54583808) is 2-[6-[3-(azetidin-1-ylmethyl)phenyl]-4-oxo-2-phenylquinazolin-3-yl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[6-[3-(azetidin-1-ylmethyl)phenyl]-4-oxo-2-phenylquinazolin-3-yl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[6-[3-(azetidin-1-ylmethyl)phenyl]-4-oxo-2-phenylquinazolin-3-yl]-N-cyclopentylacetamide is O=C(Cn1c(-c2ccccc2)nc2ccc(-c3cccc(CN4CCC4)c3)cc2c1=O)NC1CCCC1.
What is the InChIKey of 2-[6-[3-(azetidin-1-ylmethyl)phenyl]-4-oxo-2-phenylquinazolin-3-yl]-N-cyclopentylacetamide?
The InChIKey is HHXIWWPZXCXBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O2/c36-29(32-26-12-4-5-13-26)21-35-30(23-9-2-1-3-10-23)33-28-15-14-25(19-27(28)31(35)37)24-11-6-8-22(18-24)20-34-16-7-17-34/h1-3,6,8-11,14-15,18-19,26H,4-5,7,12-13,16-17,20-21H2,(H,32,36).
What are the key properties of 2-[6-[3-(azetidin-1-ylmethyl)phenyl]-4-oxo-2-phenylquinazolin-3-yl]-N-cyclopentylacetamide?
2-[6-[3-(azetidin-1-ylmethyl)phenyl]-4-oxo-2-phenylquinazolin-3-yl]-N-cyclopentylacetamide has a molecular weight of 492.62 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(azetidin-1-ylmethyl)phenyl]-4-oxo-2-phenylquinazolin-3-yl]-N-cyclopentylacetamide is sourced from PubChem (CID 54583808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).