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

C21H26N6O4 — CID 93123323

IUPAC(4aS,5S)-N-(3-methoxypropyl)-8-nitro-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOCCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cnccn3)C[C@H]12
InChIInChI=1S/C21H26N6O4/c1-31-10-2-5-24-21(28)17-12-15-11-16(27(29)30)3-4-18(15)26-9-8-25(14-19(17)26)20-13-22-6-7-23-20/h3-4,6-7,11,13,17,19H,2,5,8-10,12,14H2,1H3,(H,24,28)/t17-,19+/m0/s1
InChIKeyKESDQAZLEBWQPE-PKOBYXMFSA-N
MW426.48 g/mol
LogP1.40
Rot. Bonds7

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

(4aS,5S)-N-(3-methoxypropyl)-8-nitro-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93123323) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is (4aS,5S)-N-(3-methoxypropyl)-8-nitro-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5S)-N-(3-methoxypropyl)-8-nitro-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93123323
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Name(4aS,5S)-N-(3-methoxypropyl)-8-nitro-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOCCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cnccn3)C[C@H]12
InChIInChI=1S/C21H26N6O4/c1-31-10-2-5-24-21(28)17-12-15-11-16(27(29)30)3-4-18(15)26-9-8-25(14-19(17)26)20-13-22-6-7-23-20/h3-4,6-7,11,13,17,19H,2,5,8-10,12,14H2,1H3,(H,24,28)/t17-,19+/m0/s1
InChIKeyKESDQAZLEBWQPE-PKOBYXMFSA-N
XLogP1.40
TPSA113.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(4aS,5S)-N-[2-(dimethylamino)ethyl]-8-nitro-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119005
(4aR,5R)-8-nitro-3-pyrazin-2-yl-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118999
8-nitro-3-pyrazin-2-yl-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 46130789
(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,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-benzyl-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123166
(4aR,5S)-3-(2-cyanophenyl)-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732615
(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
(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-(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-methyl-8-nitro-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129422650

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-N-(3-methoxypropyl)-8-nitro-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (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) is (4aS,5S)-N-(3-methoxypropyl)-8-nitro-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5S)-N-(3-methoxypropyl)-8-nitro-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5S)-N-(3-methoxypropyl)-8-nitro-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COCCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cnccn3)C[C@H]12.
What is the InChIKey of (4aS,5S)-N-(3-methoxypropyl)-8-nitro-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is KESDQAZLEBWQPE-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H26N6O4/c1-31-10-2-5-24-21(28)17-12-15-11-16(27(29)30)3-4-18(15)26-9-8-25(14-19(17)26)20-13-22-6-7-23-20/h3-4,6-7,11,13,17,19H,2,5,8-10,12,14H2,1H3,(H,24,28)/t17-,19+/m0/s1.
What are the key properties of (4aS,5S)-N-(3-methoxypropyl)-8-nitro-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5S)-N-(3-methoxypropyl)-8-nitro-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-N-(3-methoxypropyl)-8-nitro-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93123323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).