3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-2-phenylquinazolin-4-one

C30H28ClN5O3 — CID 139931707

IUPAC3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-2-phenylquinazolin-4-one
SMILESCOc1cc2nc(Cl)nc(N3CCC(n4c(-c5ccccc5)nc5ccc(C)cc5c4=O)CC3)c2cc1OC
InChIInChI=1S/C30H28ClN5O3/c1-18-9-10-23-22(15-18)29(37)36(27(32-23)19-7-5-4-6-8-19)20-11-13-35(14-12-20)28-21-16-25(38-2)26(39-3)17-24(21)33-30(31)34-28/h4-10,15-17,20H,11-14H2,1-3H3
InChIKeyJMAWGHPAHDDASL-UHFFFAOYSA-N
MW542.04 g/mol
LogP5.83
Rot. Bonds5

About 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-2-phenylquinazolin-4-one

3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-2-phenylquinazolin-4-one (PubChem CID 139931707) has the molecular formula C30H28ClN5O3 and a molecular weight of 542.04 g/mol. Its IUPAC name is 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-2-phenylquinazolin-4-one
PubChem CID139931707
Molecular FormulaC30H28ClN5O3
Molecular Weight542.04 g/mol
Exact Mass541.19
IUPAC Name3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-2-phenylquinazolin-4-one
SMILESCOc1cc2nc(Cl)nc(N3CCC(n4c(-c5ccccc5)nc5ccc(C)cc5c4=O)CC3)c2cc1OC
InChIInChI=1S/C30H28ClN5O3/c1-18-9-10-23-22(15-18)29(37)36(27(32-23)19-7-5-4-6-8-19)20-11-13-35(14-12-20)28-21-16-25(38-2)26(39-3)17-24(21)33-30(31)34-28/h4-10,15-17,20H,11-14H2,1-3H3
InChIKeyJMAWGHPAHDDASL-UHFFFAOYSA-N
XLogP5.83
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.04
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-2-phenylquinazolin-4-one with MolForge

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Related Compounds

3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one
CID 139785905
3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione
CID 22923434
2-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethanol
CID 175341793
9-chloro-2,3-dimethoxy-7-methylacridine
CID 19749412
1-butyl-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methylquinazoline-2,4-dione
CID 22923409
8-chloro-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-methylquinazoline-2,4-dione
CID 22923428
3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1H-quinazoline-2,4-dione
CID 14668436
3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-6-methylquinazolin-4-one
CID 139800859
3-[1-(6,7-diethoxyquinazolin-4-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
CID 22923353
6,7-dimethoxy-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)quinazoline
CID 22997425
3-[1-[2-[bis(2-hydroxyethyl)amino]-6,7-diethoxyquinazolin-4-yl]piperidin-4-yl]-6-methylquinazolin-4-one
CID 139800912
2-chloro-6,7-dimethoxy-4-(5-phenylthiophen-2-yl)quinazoline
CID 22663149

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-2-phenylquinazolin-4-one?
The IUPAC name of 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-2-phenylquinazolin-4-one (CID 139931707) is 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-2-phenylquinazolin-4-one is COc1cc2nc(Cl)nc(N3CCC(n4c(-c5ccccc5)nc5ccc(C)cc5c4=O)CC3)c2cc1OC.
What is the InChIKey of 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-2-phenylquinazolin-4-one?
The InChIKey is JMAWGHPAHDDASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O3/c1-18-9-10-23-22(15-18)29(37)36(27(32-23)19-7-5-4-6-8-19)20-11-13-35(14-12-20)28-21-16-25(38-2)26(39-3)17-24(21)33-30(31)34-28/h4-10,15-17,20H,11-14H2,1-3H3.
What are the key properties of 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-2-phenylquinazolin-4-one?
3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-2-phenylquinazolin-4-one has a molecular weight of 542.04 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-2-phenylquinazolin-4-one is sourced from PubChem (CID 139931707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).