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

C24H30N4O3 — CID 129426818

IUPAC(4aS,5S)-8-nitro-N-(2-phenylethyl)-3-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCC(C)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCCc3ccccc3)[C@H]2C1
InChIInChI=1S/C24H30N4O3/c1-17(2)26-12-13-27-22-9-8-20(28(30)31)14-19(22)15-21(23(27)16-26)24(29)25-11-10-18-6-4-3-5-7-18/h3-9,14,17,21,23H,10-13,15-16H2,1-2H3,(H,25,29)/t21-,23+/m0/s1
InChIKeyBGHKSHKMTXEAFR-JTHBVZDNSA-N
MW422.53 g/mol
LogP3.03
Rot. Bonds6

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

(4aS,5S)-8-nitro-N-(2-phenylethyl)-3-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 129426818) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is (4aS,5S)-8-nitro-N-(2-phenylethyl)-3-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5S)-8-nitro-N-(2-phenylethyl)-3-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID129426818
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name(4aS,5S)-8-nitro-N-(2-phenylethyl)-3-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCC(C)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCCc3ccccc3)[C@H]2C1
InChIInChI=1S/C24H30N4O3/c1-17(2)26-12-13-27-22-9-8-20(28(30)31)14-19(22)15-21(23(27)16-26)24(29)25-11-10-18-6-4-3-5-7-18/h3-9,14,17,21,23H,10-13,15-16H2,1-2H3,(H,25,29)/t21-,23+/m0/s1
InChIKeyBGHKSHKMTXEAFR-JTHBVZDNSA-N
XLogP3.03
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 ≤ 53.03
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,5S)-N-(3-methylbutyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732564
(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
(4aS,5S)-3-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123160
(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,5S)-3-benzyl-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123166
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)-8-nitro-3-phenyl-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118894
(4aR,5R)-8-nitro-N-(2-thiophen-2-ylethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93123138
(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)-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 31886625
(4aR,5S)-3-[(4-chlorophenyl)methyl]-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728896

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-8-nitro-N-(2-phenylethyl)-3-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (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) is (4aS,5S)-8-nitro-N-(2-phenylethyl)-3-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5S)-8-nitro-N-(2-phenylethyl)-3-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5S)-8-nitro-N-(2-phenylethyl)-3-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is CC(C)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCCc3ccccc3)[C@H]2C1.
What is the InChIKey of (4aS,5S)-8-nitro-N-(2-phenylethyl)-3-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is BGHKSHKMTXEAFR-JTHBVZDNSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-17(2)26-12-13-27-22-9-8-20(28(30)31)14-19(22)15-21(23(27)16-26)24(29)25-11-10-18-6-4-3-5-7-18/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 (4aS,5S)-8-nitro-N-(2-phenylethyl)-3-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5S)-8-nitro-N-(2-phenylethyl)-3-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-8-nitro-N-(2-phenylethyl)-3-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 129426818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).