(4aS,5S)-3-(2-cyanophenyl)-N-ethyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C22H23N5O3 — CID 93118938

IUPAC(4aS,5S)-3-(2-cyanophenyl)-N-ethyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@H]12
InChIInChI=1S/C22H23N5O3/c1-2-24-22(28)18-12-16-11-17(27(29)30)7-8-20(16)26-10-9-25(14-21(18)26)19-6-4-3-5-15(19)13-23/h3-8,11,18,21H,2,9-10,12,14H2,1H3,(H,24,28)/t18-,21+/m0/s1
InChIKeyZJJNBLXYUMIRET-GHTZIAJQSA-N
MW405.46 g/mol
LogP2.47
Rot. Bonds4

About (4aS,5S)-3-(2-cyanophenyl)-N-ethyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5S)-3-(2-cyanophenyl)-N-ethyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93118938) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is (4aS,5S)-3-(2-cyanophenyl)-N-ethyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5S)-3-(2-cyanophenyl)-N-ethyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93118938
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name(4aS,5S)-3-(2-cyanophenyl)-N-ethyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@H]12
InChIInChI=1S/C22H23N5O3/c1-2-24-22(28)18-12-16-11-17(27(29)30)7-8-20(16)26-10-9-25(14-21(18)26)19-6-4-3-5-15(19)13-23/h3-8,11,18,21H,2,9-10,12,14H2,1H3,(H,24,28)/t18-,21+/m0/s1
InChIKeyZJJNBLXYUMIRET-GHTZIAJQSA-N
XLogP2.47
TPSA102.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4aS,5S)-3-(2-cyanophenyl)-N-ethyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide with MolForge

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Related Compounds

N-ethyl-3-(2-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803548
3-(2-cyanophenyl)-N-(cyclopropylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 46130783
(4aR,5S)-3-(2-cyanophenyl)-N-(cyclopropylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118940
(4aR,5S)-3-(2-cyanophenyl)-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732615
2-[(4aR,5R)-8-nitro-5-(pyrrolidine-1-carbonyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile
CID 98624181
2-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile
CID 42800980
2-[(4aR,5R)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile
CID 98624245
(4aR,5S)-N-(3-methylbutyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732564
ethyl (3R)-1-[(4aR,5R)-3-(2-cyanophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate
CID 99730204
N-ethyl-8-nitro-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800847
(4aS,5R)-3-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119262
(4aS,5R)-N-benzyl-3-(2-cyanophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118693

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-3-(2-cyanophenyl)-N-ethyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aS,5S)-3-(2-cyanophenyl)-N-ethyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93118938) is (4aS,5S)-3-(2-cyanophenyl)-N-ethyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5S)-3-(2-cyanophenyl)-N-ethyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5S)-3-(2-cyanophenyl)-N-ethyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@H]12.
What is the InChIKey of (4aS,5S)-3-(2-cyanophenyl)-N-ethyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is ZJJNBLXYUMIRET-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-2-24-22(28)18-12-16-11-17(27(29)30)7-8-20(16)26-10-9-25(14-21(18)26)19-6-4-3-5-15(19)13-23/h3-8,11,18,21H,2,9-10,12,14H2,1H3,(H,24,28)/t18-,21+/m0/s1.
What are the key properties of (4aS,5S)-3-(2-cyanophenyl)-N-ethyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5S)-3-(2-cyanophenyl)-N-ethyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-3-(2-cyanophenyl)-N-ethyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93118938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).