3-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one

C22H27N3O3 — CID 95876614

IUPAC3-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
SMILESCOc1ccc(N2CCN(C(=O)c3cc4c([nH]c3=O)CCCC4)[C@@H](C)C2)cc1
InChIInChI=1S/C22H27N3O3/c1-15-14-24(17-7-9-18(28-2)10-8-17)11-12-25(15)22(27)19-13-16-5-3-4-6-20(16)23-21(19)26/h7-10,13,15H,3-6,11-12,14H2,1-2H3,(H,23,26)/t15-/m0/s1
InChIKeyFOTQGXROSBISGQ-HNNXBMFYSA-N
MW381.48 g/mol
LogP2.61
Rot. Bonds3

About 3-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one

3-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one (PubChem CID 95876614) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
PubChem CID95876614
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name3-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
SMILESCOc1ccc(N2CCN(C(=O)c3cc4c([nH]c3=O)CCCC4)[C@@H](C)C2)cc1
InChIInChI=1S/C22H27N3O3/c1-15-14-24(17-7-9-18(28-2)10-8-17)11-12-25(15)22(27)19-13-16-5-3-4-6-20(16)23-21(19)26/h7-10,13,15H,3-6,11-12,14H2,1-2H3,(H,23,26)/t15-/m0/s1
InChIKeyFOTQGXROSBISGQ-HNNXBMFYSA-N
XLogP2.61
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(2R)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 95892181
methyl 4-[(3R)-4-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinoline-3-carbonyl)-3-methylpiperazin-1-yl]benzoate
CID 97024663
3-(2-methylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
CID 119473139
6-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 122113487
1-[3-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-3-oxopropyl]pyridin-2-one
CID 70719150
[(2R)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-(2-pyridin-2-ylpyrimidin-5-yl)methanone
CID 95872818
(2R)-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazine-1-carboxylic acid
CID 166758998
3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 118778143
3-(2-pyridin-4-ylpyrrolidine-1-carbonyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 71893548
3-[4-(3-methylphenyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 71894379
methyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate
CID 51131028
1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70772439

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one?
The IUPAC name of 3-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one (CID 95876614) is 3-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one.
What is the SMILES notation for 3-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one?
The canonical SMILES for 3-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one is COc1ccc(N2CCN(C(=O)c3cc4c([nH]c3=O)CCCC4)[C@@H](C)C2)cc1.
What is the InChIKey of 3-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one?
The InChIKey is FOTQGXROSBISGQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-15-14-24(17-7-9-18(28-2)10-8-17)11-12-25(15)22(27)19-13-16-5-3-4-6-20(16)23-21(19)26/h7-10,13,15H,3-6,11-12,14H2,1-2H3,(H,23,26)/t15-/m0/s1.
What are the key properties of 3-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one?
3-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one has a molecular weight of 381.48 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one is sourced from PubChem (CID 95876614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).