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

C23H28N4O3 — CID 93118889

IUPAC(4aS,5R)-N-[(2S)-butan-2-yl]-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCC[C@H](C)NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)C[C@H]12
InChIInChI=1S/C23H28N4O3/c1-3-16(2)24-23(28)20-14-17-13-19(27(29)30)9-10-21(17)26-12-11-25(15-22(20)26)18-7-5-4-6-8-18/h4-10,13,16,20,22H,3,11-12,14-15H2,1-2H3,(H,24,28)/t16-,20+,22+/m0/s1
InChIKeyNFBQNSFUTAEIBO-SAWYMBPVSA-N
MW408.50 g/mol
LogP3.38
Rot. Bonds5

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

(4aS,5R)-N-[(2S)-butan-2-yl]-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93118889) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (4aS,5R)-N-[(2S)-butan-2-yl]-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5R)-N-[(2S)-butan-2-yl]-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93118889
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name(4aS,5R)-N-[(2S)-butan-2-yl]-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCC[C@H](C)NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)C[C@H]12
InChIInChI=1S/C23H28N4O3/c1-3-16(2)24-23(28)20-14-17-13-19(27(29)30)9-10-21(17)26-12-11-25(15-22(20)26)18-7-5-4-6-8-18/h4-10,13,16,20,22H,3,11-12,14-15H2,1-2H3,(H,24,28)/t16-,20+,22+/m0/s1
InChIKeyNFBQNSFUTAEIBO-SAWYMBPVSA-N
XLogP3.38
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.38
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'}

Analyze (4aS,5R)-N-[(2S)-butan-2-yl]-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide with MolForge

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Related Compounds

(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,5S)-N-(3-methylbutyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732564
(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)-N-[(2S)-butan-2-yl]-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119381
(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
(4aR,5S)-3-(4-fluorophenyl)-8-nitro-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732201
(4aR,5S)-8-nitro-3-phenyl-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732534
N-cyclohexyl-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803602
N-(furan-2-ylmethyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800803
(4aS,5S)-3-(2-chlorophenyl)-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118855
[(4aR,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
CID 99732535
N-ethyl-3-(2-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803548

Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-N-[(2S)-butan-2-yl]-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (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) is (4aS,5R)-N-[(2S)-butan-2-yl]-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5R)-N-[(2S)-butan-2-yl]-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5R)-N-[(2S)-butan-2-yl]-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is CC[C@H](C)NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)C[C@H]12.
What is the InChIKey of (4aS,5R)-N-[(2S)-butan-2-yl]-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is NFBQNSFUTAEIBO-SAWYMBPVSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-3-16(2)24-23(28)20-14-17-13-19(27(29)30)9-10-21(17)26-12-11-25(15-22(20)26)18-7-5-4-6-8-18/h4-10,13,16,20,22H,3,11-12,14-15H2,1-2H3,(H,24,28)/t16-,20+,22+/m0/s1.
What are the key properties of (4aS,5R)-N-[(2S)-butan-2-yl]-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5R)-N-[(2S)-butan-2-yl]-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R)-N-[(2S)-butan-2-yl]-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93118889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).