(4S,9aS)-4-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydro-1H-quinolizine-2,6-dione

C17H21NO4 — CID 15839373

IUPAC(4S,9aS)-4-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydro-1H-quinolizine-2,6-dione
SMILESCOc1ccc([C@@H]2CC(=O)C[C@@H]3CCCC(=O)N32)cc1OC
InChIInChI=1S/C17H21NO4/c1-21-15-7-6-11(8-16(15)22-2)14-10-13(19)9-12-4-3-5-17(20)18(12)14/h6-8,12,14H,3-5,9-10H2,1-2H3/t12-,14-/m0/s1
InChIKeyMETMXDMHQRWSIO-JSGCOSHPSA-N
MW303.36 g/mol
LogP2.49
Rot. Bonds3

About (4S,9aS)-4-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydro-1H-quinolizine-2,6-dione

(4S,9aS)-4-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydro-1H-quinolizine-2,6-dione (PubChem CID 15839373) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (4S,9aS)-4-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydro-1H-quinolizine-2,6-dione.

Molecular Properties

Compound Name(4S,9aS)-4-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydro-1H-quinolizine-2,6-dione
PubChem CID15839373
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(4S,9aS)-4-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydro-1H-quinolizine-2,6-dione
SMILESCOc1ccc([C@@H]2CC(=O)C[C@@H]3CCCC(=O)N32)cc1OC
InChIInChI=1S/C17H21NO4/c1-21-15-7-6-11(8-16(15)22-2)14-10-13(19)9-12-4-3-5-17(20)18(12)14/h6-8,12,14H,3-5,9-10H2,1-2H3/t12-,14-/m0/s1
InChIKeyMETMXDMHQRWSIO-JSGCOSHPSA-N
XLogP2.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-hydroxy-4-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
CID 22709018
(7S,9aS)-7-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[2,1-c][1,4]thiazepine-1,5-dione
CID 70542870
6-amino-7-(3-chloro-4-methoxyphenyl)-1-cyclopropylazepan-2-one
CID 65021981
(6S,9aS)-6-(3,4-dimethoxyphenyl)-8-methylidene-1,2,3,4,6,7,9,9a-octahydroquinolizine
CID 15839376
methyl 4-[(4R,9aS)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-4-yl]benzoate
CID 69070572
(6R)-2-(4-chloro-3-methoxyphenyl)-6-(3,4-dimethoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one
CID 23395632
4-(3,4-dimethoxyphenyl)azetidin-2-one
CID 64667069
methyl (6S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-6-carboxylate
CID 102029199
6,7-bis(3,4-dimethoxyphenyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 71370104
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
9-(4-chloro-2,5-dimethoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 62714291
[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 95587858

Frequently Asked Questions

What is the IUPAC name of (4S,9aS)-4-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydro-1H-quinolizine-2,6-dione?
The IUPAC name of (4S,9aS)-4-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydro-1H-quinolizine-2,6-dione (CID 15839373) is (4S,9aS)-4-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydro-1H-quinolizine-2,6-dione.
What is the SMILES notation for (4S,9aS)-4-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydro-1H-quinolizine-2,6-dione?
The canonical SMILES for (4S,9aS)-4-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydro-1H-quinolizine-2,6-dione is COc1ccc([C@@H]2CC(=O)C[C@@H]3CCCC(=O)N32)cc1OC.
What is the InChIKey of (4S,9aS)-4-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydro-1H-quinolizine-2,6-dione?
The InChIKey is METMXDMHQRWSIO-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H21NO4/c1-21-15-7-6-11(8-16(15)22-2)14-10-13(19)9-12-4-3-5-17(20)18(12)14/h6-8,12,14H,3-5,9-10H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of (4S,9aS)-4-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydro-1H-quinolizine-2,6-dione?
(4S,9aS)-4-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydro-1H-quinolizine-2,6-dione has a molecular weight of 303.36 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aS)-4-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydro-1H-quinolizine-2,6-dione is sourced from PubChem (CID 15839373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).