4-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-1-(2-methoxyphenyl)piperazin-2-one

C21H29N3O3 — CID 70707671

IUPAC4-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-1-(2-methoxyphenyl)piperazin-2-one
SMILESCOc1ccccc1N1CCN(C(=O)[C@@H]2CCCN3CCCC[C@H]23)CC1=O
InChIInChI=1S/C21H29N3O3/c1-27-19-10-3-2-9-18(19)24-14-13-23(15-20(24)25)21(26)16-7-6-12-22-11-5-4-8-17(16)22/h2-3,9-10,16-17H,4-8,11-15H2,1H3/t16-,17-/m1/s1
InChIKeyKVCIZDBMCAHNJS-IAGOWNOFSA-N
MW371.48 g/mol
LogP2.13
Rot. Bonds3

About 4-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-1-(2-methoxyphenyl)piperazin-2-one

4-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-1-(2-methoxyphenyl)piperazin-2-one (PubChem CID 70707671) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 4-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-1-(2-methoxyphenyl)piperazin-2-one.

Molecular Properties

Compound Name4-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-1-(2-methoxyphenyl)piperazin-2-one
PubChem CID70707671
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name4-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-1-(2-methoxyphenyl)piperazin-2-one
SMILESCOc1ccccc1N1CCN(C(=O)[C@@H]2CCCN3CCCC[C@H]23)CC1=O
InChIInChI=1S/C21H29N3O3/c1-27-19-10-3-2-9-18(19)24-14-13-23(15-20(24)25)21(26)16-7-6-12-22-11-5-4-8-17(16)22/h2-3,9-10,16-17H,4-8,11-15H2,1H3/t16-,17-/m1/s1
InChIKeyKVCIZDBMCAHNJS-IAGOWNOFSA-N
XLogP2.13
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-1-(2-methoxyphenyl)piperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-(2-methoxyphenyl)-4-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]piperazin-2-one
CID 97119292
4-[1-(azepan-1-yl)-1-oxopropan-2-yl]-1-(2-methoxyphenyl)piperazin-2-one
CID 70781583
1-(2-methoxyphenyl)-4-[(4R)-4-pyrrolidin-1-ylpentanoyl]piperazin-2-one
CID 96578674
4-(2-ethoxyacetyl)-1-(2-methoxyphenyl)piperazin-2-one
CID 70778425
4-[(2R)-2-(4-fluorophenyl)-2-hydroxyacetyl]-1-(2-methoxyphenyl)piperazin-2-one
CID 96576520
1-(2-methoxyphenyl)-4-[3-(2-methoxyphenyl)propanoyl]piperazin-2-one
CID 70726432
1-(2-methoxyphenyl)-4-[(2S)-2-pyrrol-1-ylbutanoyl]piperazin-2-one
CID 96572015
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
(3R)-N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 100905805
4-(4-amino-3-hydroxybutanoyl)-1-(2-methoxyphenyl)piperazin-2-one
CID 70748158
4-[3-(3,5-dimethylpyrazolidin-4-yl)propanoyl]-1-(2-methoxyphenyl)piperazin-2-one
CID 134064007
azepan-1-yl-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclopropyl]methanone
CID 109139041

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-1-(2-methoxyphenyl)piperazin-2-one?
The IUPAC name of 4-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-1-(2-methoxyphenyl)piperazin-2-one (CID 70707671) is 4-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-1-(2-methoxyphenyl)piperazin-2-one.
What is the SMILES notation for 4-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-1-(2-methoxyphenyl)piperazin-2-one?
The canonical SMILES for 4-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-1-(2-methoxyphenyl)piperazin-2-one is COc1ccccc1N1CCN(C(=O)[C@@H]2CCCN3CCCC[C@H]23)CC1=O.
What is the InChIKey of 4-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-1-(2-methoxyphenyl)piperazin-2-one?
The InChIKey is KVCIZDBMCAHNJS-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-27-19-10-3-2-9-18(19)24-14-13-23(15-20(24)25)21(26)16-7-6-12-22-11-5-4-8-17(16)22/h2-3,9-10,16-17H,4-8,11-15H2,1H3/t16-,17-/m1/s1.
What are the key properties of 4-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-1-(2-methoxyphenyl)piperazin-2-one?
4-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-1-(2-methoxyphenyl)piperazin-2-one has a molecular weight of 371.48 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonyl]-1-(2-methoxyphenyl)piperazin-2-one is sourced from PubChem (CID 70707671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).