(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

C21H27N7O3 — CID 93119005

IUPAC(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
SMILESCN(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cnccn3)C[C@H]12
InChIInChI=1S/C21H27N7O3/c1-25(2)8-7-24-21(29)17-12-15-11-16(28(30)31)3-4-18(15)27-10-9-26(14-19(17)27)20-13-22-5-6-23-20/h3-6,11,13,17,19H,7-10,12,14H2,1-2H3,(H,24,29)/t17-,19+/m0/s1
InChIKeyMSLKGJWOVVFPGZ-PKOBYXMFSA-N
MW425.49 g/mol
LogP0.93
Rot. Bonds6

About (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

(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 (PubChem CID 93119005) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID93119005
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name(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
SMILESCN(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cnccn3)C[C@H]12
InChIInChI=1S/C21H27N7O3/c1-25(2)8-7-24-21(29)17-12-15-11-16(28(30)31)3-4-18(15)27-10-9-26(14-19(17)27)20-13-22-5-6-23-20/h3-6,11,13,17,19H,7-10,12,14H2,1-2H3,(H,24,29)/t17-,19+/m0/s1
InChIKeyMSLKGJWOVVFPGZ-PKOBYXMFSA-N
XLogP0.93
TPSA107.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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)-N-[2-(dimethylamino)ethyl]-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93118824
(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
(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
(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)-3-(4-chlorophenyl)-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732211
N-ethyl-3-(2-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803548
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cnccn3)C[C@H]12.
What is the InChIKey of (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?
The InChIKey is MSLKGJWOVVFPGZ-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-25(2)8-7-24-21(29)17-12-15-11-16(28(30)31)3-4-18(15)27-10-9-26(14-19(17)27)20-13-22-5-6-23-20/h3-6,11,13,17,19H,7-10,12,14H2,1-2H3,(H,24,29)/t17-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 425.49 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 93119005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).