1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione

C21H27N3O3 — CID 9490062

IUPAC1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione
SMILESCCn1c(=O)c2ccccc2n(CC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c1=O
InChIInChI=1S/C21H27N3O3/c1-2-23-20(26)17-9-5-6-10-18(17)24(21(23)27)14-19(25)22-12-11-15-7-3-4-8-16(15)13-22/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3/t15-,16+/m0/s1
InChIKeyTZZNWJSWSQNPTH-JKSUJKDBSA-N
MW369.47 g/mol
LogP2.22
Rot. Bonds3

About 1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione

1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione (PubChem CID 9490062) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione.

Molecular Properties

Compound Name1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione
PubChem CID9490062
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione
SMILESCCn1c(=O)c2ccccc2n(CC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c1=O
InChIInChI=1S/C21H27N3O3/c1-2-23-20(26)17-9-5-6-10-18(17)24(21(23)27)14-19(25)22-12-11-15-7-3-4-8-16(15)13-22/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3/t15-,16+/m0/s1
InChIKeyTZZNWJSWSQNPTH-JKSUJKDBSA-N
XLogP2.22
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione with MolForge

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Related Compounds

(3R)-1-[2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetyl]pyrrolidine-3-carboxamide
CID 94512675
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetate
CID 55442967
1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-(2-phenylethyl)quinazoline-2,4-dione
CID 7450521
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(2-methoxycarbazol-9-yl)ethanone
CID 69351214
N-cyclooctyl-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 22110617
1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]quinolin-4-one
CID 95588154
(3R)-1-[2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 51962711
1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione
CID 17488982
1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione
CID 25324911
1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione
CID 26736777
ethyl 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetate
CID 47149271
3-(3-methoxypropyl)-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]quinazoline-2,4-dione
CID 51046817

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione?
The IUPAC name of 1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione (CID 9490062) is 1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione.
What is the SMILES notation for 1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione?
The canonical SMILES for 1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione is CCn1c(=O)c2ccccc2n(CC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c1=O.
What is the InChIKey of 1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione?
The InChIKey is TZZNWJSWSQNPTH-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-2-23-20(26)17-9-5-6-10-18(17)24(21(23)27)14-19(25)22-12-11-15-7-3-4-8-16(15)13-22/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3/t15-,16+/m0/s1.
What are the key properties of 1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione?
1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione has a molecular weight of 369.47 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione is sourced from PubChem (CID 9490062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).