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

C15H21N3O3 — CID 9489541

IUPAC1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
SMILESO=C(Cn1ccc(=O)[nH]c1=O)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C15H21N3O3/c19-13-7-9-17(15(21)16-13)10-14(20)18-8-3-5-11-4-1-2-6-12(11)18/h7,9,11-12H,1-6,8,10H2,(H,16,19,21)/t11-,12+/m0/s1
InChIKeyHJTVUJCPBGJHIU-NWDGAFQWSA-N
MW291.35 g/mol
LogP0.72
Rot. Bonds2

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

1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione (PubChem CID 9489541) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
PubChem CID9489541
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
SMILESO=C(Cn1ccc(=O)[nH]c1=O)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C15H21N3O3/c19-13-7-9-17(15(21)16-13)10-14(20)18-8-3-5-11-4-1-2-6-12(11)18/h7,9,11-12H,1-6,8,10H2,(H,16,19,21)/t11-,12+/m0/s1
InChIKeyHJTVUJCPBGJHIU-NWDGAFQWSA-N
XLogP0.72
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(cyclohexylmethyl)-2-(2,4-dioxopyrimidin-1-yl)-N-methylacetamide
CID 36479304
6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methyl-1H-pyrimidine-2,4-dione
CID 3877589
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 9489540
1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 9489542
1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 9489543
1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 9489826
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 9489827
1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 9489828
1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 9489829
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylacetamide
CID 11931427
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylacetamide
CID 11931428
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylacetamide
CID 11931429

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione (CID 9489541) is 1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione is O=C(Cn1ccc(=O)[nH]c1=O)N1CCC[C@@H]2CCCC[C@H]21.
What is the InChIKey of 1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The InChIKey is HJTVUJCPBGJHIU-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H21N3O3/c19-13-7-9-17(15(21)16-13)10-14(20)18-8-3-5-11-4-1-2-6-12(11)18/h7,9,11-12H,1-6,8,10H2,(H,16,19,21)/t11-,12+/m0/s1.
What are the key properties of 1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?
1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione has a molecular weight of 291.35 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 9489541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).