4-[4-[[(1R)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide

C30H40N4O3 — CID 155511025

IUPAC4-[4-[[(1R)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C(C)(C)O)c3)c2cc1C1CCC(C(=O)N(C)C)CC1
InChIInChI=1S/C30H40N4O3/c1-18(22-9-8-10-23(15-22)30(3,4)36)31-28-25-16-24(27(37-7)17-26(25)32-19(2)33-28)20-11-13-21(14-12-20)29(35)34(5)6/h8-10,15-18,20-21,36H,11-14H2,1-7H3,(H,31,32,33)/t18-,20?,21?/m1/s1
InChIKeyUWGCXNXDZKANSY-KMFTYDHNSA-N
MW504.68 g/mol
LogP5.71
Rot. Bonds7

About 4-[4-[[(1R)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide

4-[4-[[(1R)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide (PubChem CID 155511025) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[(1R)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide
PubChem CID155511025
Molecular FormulaC30H40N4O3
Molecular Weight504.68 g/mol
Exact Mass504.31
IUPAC Name4-[4-[[(1R)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C(C)(C)O)c3)c2cc1C1CCC(C(=O)N(C)C)CC1
InChIInChI=1S/C30H40N4O3/c1-18(22-9-8-10-23(15-22)30(3,4)36)31-28-25-16-24(27(37-7)17-26(25)32-19(2)33-28)20-11-13-21(14-12-20)29(35)34(5)6/h8-10,15-18,20-21,36H,11-14H2,1-7H3,(H,31,32,33)/t18-,20?,21?/m1/s1
InChIKeyUWGCXNXDZKANSY-KMFTYDHNSA-N
XLogP5.71
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[(1R)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide 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 4-[4-[[(1R)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide?
The IUPAC name of 4-[4-[[(1R)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide (CID 155511025) is 4-[4-[[(1R)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[4-[[(1R)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-[[(1R)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(C)(C)O)c3)c2cc1C1CCC(C(=O)N(C)C)CC1.
What is the InChIKey of 4-[4-[[(1R)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide?
The InChIKey is UWGCXNXDZKANSY-KMFTYDHNSA-N. The full InChI is InChI=1S/C30H40N4O3/c1-18(22-9-8-10-23(15-22)30(3,4)36)31-28-25-16-24(27(37-7)17-26(25)32-19(2)33-28)20-11-13-21(14-12-20)29(35)34(5)6/h8-10,15-18,20-21,36H,11-14H2,1-7H3,(H,31,32,33)/t18-,20?,21?/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide?
4-[4-[[(1R)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide has a molecular weight of 504.68 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 155511025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).