(6aS)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one

C22H25N5O2 — CID 92726222

IUPAC(6aS)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
SMILESO=C1Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2N2CCCC[C@@H]12
InChIInChI=1S/C22H25N5O2/c28-21-19-5-2-4-10-27(19)18-8-7-16(15-17(18)24-21)22(29)26-13-11-25(12-14-26)20-6-1-3-9-23-20/h1,3,6-9,15,19H,2,4-5,10-14H2,(H,24,28)/t19-/m0/s1
InChIKeyQBJNVKQCAFYCJF-IBGZPJMESA-N
MW391.48 g/mol
LogP2.36
Rot. Bonds2

About (6aS)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one

(6aS)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one (PubChem CID 92726222) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is (6aS)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one.

Molecular Properties

Compound Name(6aS)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
PubChem CID92726222
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name(6aS)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
SMILESO=C1Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2N2CCCC[C@@H]12
InChIInChI=1S/C22H25N5O2/c28-21-19-5-2-4-10-27(19)18-8-7-16(15-17(18)24-21)22(29)26-13-11-25(12-14-26)20-6-1-3-9-23-20/h1,3,6-9,15,19H,2,4-5,10-14H2,(H,24,28)/t19-/m0/s1
InChIKeyQBJNVKQCAFYCJF-IBGZPJMESA-N
XLogP2.36
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6aS)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one with MolForge

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Launch Full Analysis

Related Compounds

3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
CID 46349884
(6aR)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
CID 92726229
(3-chloro-4-pyrrolidin-1-ylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 131917647
(3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid
CID 1487670
[2-(azepan-1-yl)-4-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109174556
N-benzyl-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349889
3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid
CID 82183749
(2Z)-2-benzylidene-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 24792851
(3aS)-N-(3-acetamidophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 25346744
(2E)-2-[(2-chlorophenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 6000737
3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 23767461
(4-methylpiperazin-1-yl)-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109053532

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one?
The IUPAC name of (6aS)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one (CID 92726222) is (6aS)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one.
What is the SMILES notation for (6aS)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one?
The canonical SMILES for (6aS)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one is O=C1Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2N2CCCC[C@@H]12.
What is the InChIKey of (6aS)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one?
The InChIKey is QBJNVKQCAFYCJF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N5O2/c28-21-19-5-2-4-10-27(19)18-8-7-16(15-17(18)24-21)22(29)26-13-11-25(12-14-26)20-6-1-3-9-23-20/h1,3,6-9,15,19H,2,4-5,10-14H2,(H,24,28)/t19-/m0/s1.
What are the key properties of (6aS)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one?
(6aS)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one has a molecular weight of 391.48 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one is sourced from PubChem (CID 92726222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).