(7R)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-7-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one

C22H27N3O2 — CID 98216835

IUPAC(7R)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-7-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1ccc([C@H]2CC(=O)c3cnc(N4C[C@@H](C)C[C@H](C)C4)nc3C2)cc1
InChIInChI=1S/C22H27N3O2/c1-14-8-15(2)13-25(12-14)22-23-11-19-20(24-22)9-17(10-21(19)26)16-4-6-18(27-3)7-5-16/h4-7,11,14-15,17H,8-10,12-13H2,1-3H3/t14-,15-,17+/m0/s1
InChIKeyKAHKGHXPSOIBAQ-YQQAZPJKSA-N
MW365.48 g/mol
LogP3.88
Rot. Bonds3

About (7R)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-7-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one

(7R)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-7-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 98216835) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (7R)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-7-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name(7R)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-7-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
PubChem CID98216835
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name(7R)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-7-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1ccc([C@H]2CC(=O)c3cnc(N4C[C@@H](C)C[C@H](C)C4)nc3C2)cc1
InChIInChI=1S/C22H27N3O2/c1-14-8-15(2)13-25(12-14)22-23-11-19-20(24-22)9-17(10-21(19)26)16-4-6-18(27-3)7-5-16/h4-7,11,14-15,17H,8-10,12-13H2,1-3H3/t14-,15-,17+/m0/s1
InChIKeyKAHKGHXPSOIBAQ-YQQAZPJKSA-N
XLogP3.88
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7R)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-7-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one with MolForge

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Related Compounds

(7R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 99721337
2-(3,5-dimethylpiperidin-1-yl)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
CID 664565
2-(3,5-dimethylpiperidin-1-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 3987266
(7S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 41386657
N-[7-(4-methoxyphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]acetamide
CID 3139680
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 946339
(7R)-7-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 42570579
(7R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(2-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 41386820
(7S)-7-(2,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
CID 40900113
4-[7-(4-methylphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde
CID 16566970
(7R)-2-(4-methoxyanilino)-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 1415093
(6R)-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29108905

Frequently Asked Questions

What is the IUPAC name of (7R)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-7-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of (7R)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-7-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one (CID 98216835) is (7R)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-7-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for (7R)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-7-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for (7R)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-7-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one is COc1ccc([C@H]2CC(=O)c3cnc(N4C[C@@H](C)C[C@H](C)C4)nc3C2)cc1.
What is the InChIKey of (7R)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-7-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is KAHKGHXPSOIBAQ-YQQAZPJKSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-14-8-15(2)13-25(12-14)22-23-11-19-20(24-22)9-17(10-21(19)26)16-4-6-18(27-3)7-5-16/h4-7,11,14-15,17H,8-10,12-13H2,1-3H3/t14-,15-,17+/m0/s1.
What are the key properties of (7R)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-7-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one?
(7R)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-7-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 365.48 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-7-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 98216835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).