(4aR,5S)-N-(3-methylbutyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C24H30N4O3 — CID 99732564

IUPAC(4aR,5S)-N-(3-methylbutyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCC(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)C[C@@H]12
InChIInChI=1S/C24H30N4O3/c1-17(2)10-11-25-24(29)21-15-18-14-20(28(30)31)8-9-22(18)27-13-12-26(16-23(21)27)19-6-4-3-5-7-19/h3-9,14,17,21,23H,10-13,15-16H2,1-2H3,(H,25,29)/t21-,23-/m0/s1
InChIKeyLUOXSGLTQMSGSD-GMAHTHKFSA-N
MW422.53 g/mol
LogP3.62
Rot. Bonds6

About (4aR,5S)-N-(3-methylbutyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5S)-N-(3-methylbutyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 99732564) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is (4aR,5S)-N-(3-methylbutyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aR,5S)-N-(3-methylbutyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID99732564
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name(4aR,5S)-N-(3-methylbutyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCC(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)C[C@@H]12
InChIInChI=1S/C24H30N4O3/c1-17(2)10-11-25-24(29)21-15-18-14-20(28(30)31)8-9-22(18)27-13-12-26(16-23(21)27)19-6-4-3-5-7-19/h3-9,14,17,21,23H,10-13,15-16H2,1-2H3,(H,25,29)/t21-,23-/m0/s1
InChIKeyLUOXSGLTQMSGSD-GMAHTHKFSA-N
XLogP3.62
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(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,5R)-N-(3-methylbutyl)-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730428
(4aS,5R)-N-[(2S)-butan-2-yl]-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118889
(4aS,5S)-8-nitro-3-phenyl-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118894
(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
N-(furan-2-ylmethyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800803
(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
N-cyclohexyl-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803602
(4aR,5R)-3-(4-chlorophenyl)-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728803
(4aS,5S)-8-nitro-N-(2-phenylethyl)-3-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129426818
(4aR,5S)-3-(4-fluorophenyl)-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730653
(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

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-N-(3-methylbutyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aR,5S)-N-(3-methylbutyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 99732564) is (4aR,5S)-N-(3-methylbutyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aR,5S)-N-(3-methylbutyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aR,5S)-N-(3-methylbutyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is CC(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)C[C@@H]12.
What is the InChIKey of (4aR,5S)-N-(3-methylbutyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is LUOXSGLTQMSGSD-GMAHTHKFSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-17(2)10-11-25-24(29)21-15-18-14-20(28(30)31)8-9-22(18)27-13-12-26(16-23(21)27)19-6-4-3-5-7-19/h3-9,14,17,21,23H,10-13,15-16H2,1-2H3,(H,25,29)/t21-,23-/m0/s1.
What are the key properties of (4aR,5S)-N-(3-methylbutyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aR,5S)-N-(3-methylbutyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-N-(3-methylbutyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 99732564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).