1-[4-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone

C27H34N4O2 — CID 155519385

IUPAC1-[4-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C)c4)nc(C)nc3cc2C)CC1
InChIInChI=1S/C27H34N4O2/c1-17-7-6-8-22(13-17)19(3)28-27-24-15-23(18(2)14-25(24)29-20(4)30-27)21-9-11-31(12-10-21)26(32)16-33-5/h6-8,13-15,19,21H,9-12,16H2,1-5H3,(H,28,29,30)/t19-/m1/s1
InChIKeyFSPAOQWOPFGXIU-LJQANCHMSA-N
MW446.60 g/mol
LogP5.08
Rot. Bonds6

About 1-[4-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone

1-[4-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 155519385) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-[4-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone
PubChem CID155519385
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name1-[4-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C)c4)nc(C)nc3cc2C)CC1
InChIInChI=1S/C27H34N4O2/c1-17-7-6-8-22(13-17)19(3)28-27-24-15-23(18(2)14-25(24)29-20(4)30-27)21-9-11-31(12-10-21)26(32)16-33-5/h6-8,13-15,19,21H,9-12,16H2,1-5H3,(H,28,29,30)/t19-/m1/s1
InChIKeyFSPAOQWOPFGXIU-LJQANCHMSA-N
XLogP5.08
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone 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 1-[4-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone (CID 155519385) is 1-[4-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C)c4)nc(C)nc3cc2C)CC1.
What is the InChIKey of 1-[4-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is FSPAOQWOPFGXIU-LJQANCHMSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-17-7-6-8-22(13-17)19(3)28-27-24-15-23(18(2)14-25(24)29-20(4)30-27)21-9-11-31(12-10-21)26(32)16-33-5/h6-8,13-15,19,21H,9-12,16H2,1-5H3,(H,28,29,30)/t19-/m1/s1.
What are the key properties of 1-[4-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone?
1-[4-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 446.60 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 155519385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).