(4aR,5S)-N-(2-methylpropyl)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C23H33N5O4 — CID 99728382

IUPAC(4aR,5S)-N-(2-methylpropyl)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCC(C)CNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(CC(=O)N3CCCC3)C[C@@H]12
InChIInChI=1S/C23H33N5O4/c1-16(2)13-24-23(30)19-12-17-11-18(28(31)32)5-6-20(17)27-10-9-25(14-21(19)27)15-22(29)26-7-3-4-8-26/h5-6,11,16,19,21H,3-4,7-10,12-15H2,1-2H3,(H,24,30)/t19-,21-/m0/s1
InChIKeyQCSKGLJYIDOOPA-FPOVZHCZSA-N
MW443.55 g/mol
LogP1.65
Rot. Bonds6

About (4aR,5S)-N-(2-methylpropyl)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5S)-N-(2-methylpropyl)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 99728382) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is (4aR,5S)-N-(2-methylpropyl)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aR,5S)-N-(2-methylpropyl)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID99728382
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Name(4aR,5S)-N-(2-methylpropyl)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCC(C)CNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(CC(=O)N3CCCC3)C[C@@H]12
InChIInChI=1S/C23H33N5O4/c1-16(2)13-24-23(30)19-12-17-11-18(28(31)32)5-6-20(17)27-10-9-25(14-21(19)27)15-22(29)26-7-3-4-8-26/h5-6,11,16,19,21H,3-4,7-10,12-15H2,1-2H3,(H,24,30)/t19-,21-/m0/s1
InChIKeyQCSKGLJYIDOOPA-FPOVZHCZSA-N
XLogP1.65
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.65
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 (4aR,5S)-N-(2-methylpropyl)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide with MolForge

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Related Compounds

(4aS,5R)-N-[2-(dimethylamino)ethyl]-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118801
(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
(4aR,5S)-8-nitro-3-[2-oxo-2-(propan-2-ylamino)ethyl]-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123213
ethyl 4-[(4aR,5S)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
CID 99728369
ethyl 1-[8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate
CID 42800933
(4aR,5S)-N-(3-methylbutyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732564
(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
N-ethyl-8-nitro-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800847
(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,5S)-N-[2-(dimethylamino)ethyl]-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93118824
(4aS,5S)-N-(2-morpholin-4-ylethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93123128
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 (4aR,5S)-N-(2-methylpropyl)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aR,5S)-N-(2-methylpropyl)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 99728382) is (4aR,5S)-N-(2-methylpropyl)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aR,5S)-N-(2-methylpropyl)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aR,5S)-N-(2-methylpropyl)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is CC(C)CNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(CC(=O)N3CCCC3)C[C@@H]12.
What is the InChIKey of (4aR,5S)-N-(2-methylpropyl)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is QCSKGLJYIDOOPA-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-16(2)13-24-23(30)19-12-17-11-18(28(31)32)5-6-20(17)27-10-9-25(14-21(19)27)15-22(29)26-7-3-4-8-26/h5-6,11,16,19,21H,3-4,7-10,12-15H2,1-2H3,(H,24,30)/t19-,21-/m0/s1.
What are the key properties of (4aR,5S)-N-(2-methylpropyl)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aR,5S)-N-(2-methylpropyl)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-N-(2-methylpropyl)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 99728382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).