3-(3-chlorophenyl)-8-nitro-N-(pyridin-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C25H24ClN5O3 — CID 42800793

IUPAC3-(3-chlorophenyl)-8-nitro-N-(pyridin-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCc1ccccn1)C1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc(Cl)c3)CC12
InChIInChI=1S/C25H24ClN5O3/c26-18-4-3-6-20(14-18)29-10-11-30-23-8-7-21(31(33)34)12-17(23)13-22(24(30)16-29)25(32)28-15-19-5-1-2-9-27-19/h1-9,12,14,22,24H,10-11,13,15-16H2,(H,28,32)
InChIKeySOWSTCRLAZCNHR-UHFFFAOYSA-N
MW477.95 g/mol
LogP3.83
Rot. Bonds5

About 3-(3-chlorophenyl)-8-nitro-N-(pyridin-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

3-(3-chlorophenyl)-8-nitro-N-(pyridin-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 42800793) has the molecular formula C25H24ClN5O3 and a molecular weight of 477.95 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-8-nitro-N-(pyridin-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-8-nitro-N-(pyridin-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID42800793
Molecular FormulaC25H24ClN5O3
Molecular Weight477.95 g/mol
Exact Mass477.16
IUPAC Name3-(3-chlorophenyl)-8-nitro-N-(pyridin-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCc1ccccn1)C1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc(Cl)c3)CC12
InChIInChI=1S/C25H24ClN5O3/c26-18-4-3-6-20(14-18)29-10-11-30-23-8-7-21(31(33)34)12-17(23)13-22(24(30)16-29)25(32)28-15-19-5-1-2-9-27-19/h1-9,12,14,22,24H,10-11,13,15-16H2,(H,28,32)
InChIKeySOWSTCRLAZCNHR-UHFFFAOYSA-N
XLogP3.83
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 53.83
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'}

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Related Compounds

3-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800963
(4aS,5S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118866
N-(furan-2-ylmethyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800803
(4aS,5S)-8-nitro-3-phenyl-N-prop-2-enyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119192
(4aR,5S)-8-nitro-3-phenyl-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732534
(4aR,5S)-N-(3-methylbutyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732564
(4aR,5R)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728312
(4aR,5R)-3-(4-chlorophenyl)-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732211
(4aS,5S)-3-(4-methylphenyl)-8-nitro-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623484
(4aS,5R)-3-[(4-fluorophenyl)methyl]-8-nitro-N-(2-pyridin-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118950
N-cyclohexyl-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803602
N-benzyl-3-[(4-chlorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800806

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-8-nitro-N-(pyridin-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of 3-(3-chlorophenyl)-8-nitro-N-(pyridin-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 42800793) is 3-(3-chlorophenyl)-8-nitro-N-(pyridin-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for 3-(3-chlorophenyl)-8-nitro-N-(pyridin-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for 3-(3-chlorophenyl)-8-nitro-N-(pyridin-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NCc1ccccn1)C1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc(Cl)c3)CC12.
What is the InChIKey of 3-(3-chlorophenyl)-8-nitro-N-(pyridin-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is SOWSTCRLAZCNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3/c26-18-4-3-6-20(14-18)29-10-11-30-23-8-7-21(31(33)34)12-17(23)13-22(24(30)16-29)25(32)28-15-19-5-1-2-9-27-19/h1-9,12,14,22,24H,10-11,13,15-16H2,(H,28,32).
What are the key properties of 3-(3-chlorophenyl)-8-nitro-N-(pyridin-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
3-(3-chlorophenyl)-8-nitro-N-(pyridin-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 477.95 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-8-nitro-N-(pyridin-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 42800793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).