N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-3-morpholin-4-ylbenzamide

C31H34N6O3 — CID 70696332

IUPACN-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-3-morpholin-4-ylbenzamide
SMILESCc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIInChI=1S/C31H34N6O3/c1-22-6-7-24(33-30(38)23-4-3-5-25(18-23)36-14-16-40-17-15-36)19-29(22)37-21-32-28-9-8-26(20-27(28)31(37)39)35-12-10-34(2)11-13-35/h3-9,18-21H,10-17H2,1-2H3,(H,33,38)
InChIKeyAYOQBSVJMUNSBV-UHFFFAOYSA-N
MW538.65 g/mol
LogP3.53
Rot. Bonds5

About N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-3-morpholin-4-ylbenzamide

N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-3-morpholin-4-ylbenzamide (PubChem CID 70696332) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-3-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-3-morpholin-4-ylbenzamide
PubChem CID70696332
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC NameN-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-3-morpholin-4-ylbenzamide
SMILESCc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIInChI=1S/C31H34N6O3/c1-22-6-7-24(33-30(38)23-4-3-5-25(18-23)36-14-16-40-17-15-36)19-29(22)37-21-32-28-9-8-26(20-27(28)31(37)39)35-12-10-34(2)11-13-35/h3-9,18-21H,10-17H2,1-2H3,(H,33,38)
InChIKeyAYOQBSVJMUNSBV-UHFFFAOYSA-N
XLogP3.53
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-3-morpholin-4-ylbenzamide 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-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-3-morpholin-4-ylbenzamide?
The IUPAC name of N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-3-morpholin-4-ylbenzamide (CID 70696332) is N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-3-morpholin-4-ylbenzamide.
What is the SMILES notation for N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-3-morpholin-4-ylbenzamide?
The canonical SMILES for N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-3-morpholin-4-ylbenzamide is Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O.
What is the InChIKey of N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-3-morpholin-4-ylbenzamide?
The InChIKey is AYOQBSVJMUNSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-22-6-7-24(33-30(38)23-4-3-5-25(18-23)36-14-16-40-17-15-36)19-29(22)37-21-32-28-9-8-26(20-27(28)31(37)39)35-12-10-34(2)11-13-35/h3-9,18-21H,10-17H2,1-2H3,(H,33,38).
What are the key properties of N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-3-morpholin-4-ylbenzamide?
N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-3-morpholin-4-ylbenzamide has a molecular weight of 538.65 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-3-morpholin-4-ylbenzamide is sourced from PubChem (CID 70696332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).