3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloroquinazolin-4-one

C19H22ClN3O2 — CID 8565202

IUPAC3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloroquinazolin-4-one
SMILESO=C(Cn1cnc2ccc(Cl)cc2c1=O)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C19H22ClN3O2/c20-14-7-8-16-15(10-14)19(25)22(12-21-16)11-18(24)23-9-3-5-13-4-1-2-6-17(13)23/h7-8,10,12-13,17H,1-6,9,11H2/t13-,17+/m0/s1
InChIKeyHAUONKYIECETMC-SUMWQHHRSA-N
MW359.86 g/mol
LogP3.23
Rot. Bonds2

About 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloroquinazolin-4-one

3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloroquinazolin-4-one (PubChem CID 8565202) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloroquinazolin-4-one
PubChem CID8565202
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloroquinazolin-4-one
SMILESO=C(Cn1cnc2ccc(Cl)cc2c1=O)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C19H22ClN3O2/c20-14-7-8-16-15(10-14)19(25)22(12-21-16)11-18(24)23-9-3-5-13-4-1-2-6-17(13)23/h7-8,10,12-13,17H,1-6,9,11H2/t13-,17+/m0/s1
InChIKeyHAUONKYIECETMC-SUMWQHHRSA-N
XLogP3.23
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloroquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-3-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7587473
3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-fluoroquinazolin-4-one
CID 92799410
6-chloro-3-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7587468
ethyl (3S)-1-[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]piperidine-3-carboxylate
CID 30025892
(2S)-1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119365735
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5,6-dimethylbenzimidazol-1-yl)ethanone
CID 100659586
3-(2-bromoprop-2-enyl)-6-chloroquinazolin-4-one
CID 47357057
2-(6-chloro-4-oxoquinazolin-3-yl)-N-(1-cyclopropylethyl)acetamide
CID 51216214
7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 40809617
6,8-dichloro-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]quinazolin-4-one
CID 18195115
3-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-6-bromoquinazolin-4-one;hydrochloride
CID 119435473
6-chloro-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 38963235

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloroquinazolin-4-one?
The IUPAC name of 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloroquinazolin-4-one (CID 8565202) is 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloroquinazolin-4-one.
What is the SMILES notation for 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloroquinazolin-4-one?
The canonical SMILES for 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloroquinazolin-4-one is O=C(Cn1cnc2ccc(Cl)cc2c1=O)N1CCC[C@@H]2CCCC[C@H]21.
What is the InChIKey of 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloroquinazolin-4-one?
The InChIKey is HAUONKYIECETMC-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c20-14-7-8-16-15(10-14)19(25)22(12-21-16)11-18(24)23-9-3-5-13-4-1-2-6-17(13)23/h7-8,10,12-13,17H,1-6,9,11H2/t13-,17+/m0/s1.
What are the key properties of 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloroquinazolin-4-one?
3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloroquinazolin-4-one has a molecular weight of 359.86 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloroquinazolin-4-one is sourced from PubChem (CID 8565202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).