2-[6-[3-(azetidin-1-ylmethyl)phenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide

C31H32N4O3 — CID 135019471

IUPAC2-[6-[3-(azetidin-1-ylmethyl)phenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide
SMILESCOc1ccccc1-c1nc2ccc(-c3cccc(CN4CCC4)c3)cc2c(=O)n1CC(=O)NCC1CC1
InChIInChI=1S/C31H32N4O3/c1-38-28-9-3-2-8-25(28)30-33-27-13-12-24(23-7-4-6-22(16-23)19-34-14-5-15-34)17-26(27)31(37)35(30)20-29(36)32-18-21-10-11-21/h2-4,6-9,12-13,16-17,21H,5,10-11,14-15,18-20H2,1H3,(H,32,36)
InChIKeyVGRFPJFALQRPJJ-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.47
Rot. Bonds9

About 2-[6-[3-(azetidin-1-ylmethyl)phenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide

2-[6-[3-(azetidin-1-ylmethyl)phenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide (PubChem CID 135019471) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-[6-[3-(azetidin-1-ylmethyl)phenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide.

Molecular Properties

Compound Name2-[6-[3-(azetidin-1-ylmethyl)phenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide
PubChem CID135019471
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name2-[6-[3-(azetidin-1-ylmethyl)phenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide
SMILESCOc1ccccc1-c1nc2ccc(-c3cccc(CN4CCC4)c3)cc2c(=O)n1CC(=O)NCC1CC1
InChIInChI=1S/C31H32N4O3/c1-38-28-9-3-2-8-25(28)30-33-27-13-12-24(23-7-4-6-22(16-23)19-34-14-5-15-34)17-26(27)31(37)35(30)20-29(36)32-18-21-10-11-21/h2-4,6-9,12-13,16-17,21H,5,10-11,14-15,18-20H2,1H3,(H,32,36)
InChIKeyVGRFPJFALQRPJJ-UHFFFAOYSA-N
XLogP4.47
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(azetidin-1-ylmethyl)phenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide?
The IUPAC name of 2-[6-[3-(azetidin-1-ylmethyl)phenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide (CID 135019471) is 2-[6-[3-(azetidin-1-ylmethyl)phenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide.
What is the SMILES notation for 2-[6-[3-(azetidin-1-ylmethyl)phenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide?
The canonical SMILES for 2-[6-[3-(azetidin-1-ylmethyl)phenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide is COc1ccccc1-c1nc2ccc(-c3cccc(CN4CCC4)c3)cc2c(=O)n1CC(=O)NCC1CC1.
What is the InChIKey of 2-[6-[3-(azetidin-1-ylmethyl)phenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide?
The InChIKey is VGRFPJFALQRPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-38-28-9-3-2-8-25(28)30-33-27-13-12-24(23-7-4-6-22(16-23)19-34-14-5-15-34)17-26(27)31(37)35(30)20-29(36)32-18-21-10-11-21/h2-4,6-9,12-13,16-17,21H,5,10-11,14-15,18-20H2,1H3,(H,32,36).
What are the key properties of 2-[6-[3-(azetidin-1-ylmethyl)phenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide?
2-[6-[3-(azetidin-1-ylmethyl)phenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide has a molecular weight of 508.62 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(azetidin-1-ylmethyl)phenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide is sourced from PubChem (CID 135019471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).