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

C24H30N4O4 — CID 93123166

IUPAC(4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOCCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@H]12
InChIInChI=1S/C24H30N4O4/c1-32-13-5-10-25-24(29)21-15-19-14-20(28(30)31)8-9-22(19)27-12-11-26(17-23(21)27)16-18-6-3-2-4-7-18/h2-4,6-9,14,21,23H,5,10-13,15-17H2,1H3,(H,25,29)/t21-,23+/m0/s1
InChIKeyZKTKFFXRIBTPEK-JTHBVZDNSA-N
MW438.53 g/mol
LogP2.61
Rot. Bonds8

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

(4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93123166) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is (4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93123166
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name(4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOCCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@H]12
InChIInChI=1S/C24H30N4O4/c1-32-13-5-10-25-24(29)21-15-19-14-20(28(30)31)8-9-22(19)27-12-11-26(17-23(21)27)16-18-6-3-2-4-7-18/h2-4,6-9,14,21,23H,5,10-13,15-17H2,1H3,(H,25,29)/t21-,23+/m0/s1
InChIKeyZKTKFFXRIBTPEK-JTHBVZDNSA-N
XLogP2.61
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728881
(4aR,5R)-3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732640
(4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123508
N-benzyl-3-[(4-chlorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800806
(4aS,5S)-3-benzyl-8-nitro-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98754828
3-[(4-fluorophenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800985
(4aR,5S)-3-(4-methoxyphenyl)-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732589
(4aR,5S)-3-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730183
(4aS,5R)-3-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98754810
(4aS,5R)-3-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123239
(4aS,5S)-N-(3-methoxypropyl)-8-nitro-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123323
(4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624249

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93123166) is (4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COCCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@H]12.
What is the InChIKey of (4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is ZKTKFFXRIBTPEK-JTHBVZDNSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-32-13-5-10-25-24(29)21-15-19-14-20(28(30)31)8-9-22(19)27-12-11-26(17-23(21)27)16-18-6-3-2-4-7-18/h2-4,6-9,14,21,23H,5,10-13,15-17H2,1H3,(H,25,29)/t21-,23+/m0/s1.
What are the key properties of (4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93123166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).