N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide

C33H32N4O5S — CID 46883294

IUPACN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(S(C)(=O)=O)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C33H32N4O5S/c1-4-42-27-15-13-26(14-16-27)37-32(35-30-10-6-5-9-29(30)33(37)39)23(2)36(22-25-8-7-19-34-21-25)31(38)20-24-11-17-28(18-12-24)43(3,40)41/h5-19,21,23H,4,20,22H2,1-3H3/t23-/m1/s1
InChIKeyHMVZNFVEZACBSL-HSZRJFAPSA-N
MW596.71 g/mol
LogP4.92
Rot. Bonds10

About N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide

N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 46883294) has the molecular formula C33H32N4O5S and a molecular weight of 596.71 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID46883294
Molecular FormulaC33H32N4O5S
Molecular Weight596.71 g/mol
Exact Mass596.21
IUPAC NameN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(S(C)(=O)=O)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C33H32N4O5S/c1-4-42-27-15-13-26(14-16-27)37-32(35-30-10-6-5-9-29(30)33(37)39)23(2)36(22-25-8-7-19-34-21-25)31(38)20-24-11-17-28(18-12-24)43(3,40)41/h5-19,21,23H,4,20,22H2,1-3H3/t23-/m1/s1
InChIKeyHMVZNFVEZACBSL-HSZRJFAPSA-N
XLogP4.92
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.71
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide (CID 46883294) is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide is CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(S(C)(=O)=O)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is HMVZNFVEZACBSL-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H32N4O5S/c1-4-42-27-15-13-26(14-16-27)37-32(35-30-10-6-5-9-29(30)33(37)39)23(2)36(22-25-8-7-19-34-21-25)31(38)20-24-11-17-28(18-12-24)43(3,40)41/h5-19,21,23H,4,20,22H2,1-3H3/t23-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide?
N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 596.71 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 46883294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).