[(4aR,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone

C23H26N4O4 — CID 99732535

IUPAC[(4aR,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)C[C@@H]12)N1CCOCC1
InChIInChI=1S/C23H26N4O4/c28-23(24-10-12-31-13-11-24)20-15-17-14-19(27(29)30)6-7-21(17)26-9-8-25(16-22(20)26)18-4-2-1-3-5-18/h1-7,14,20,22H,8-13,15-16H2/t20-,22+/m1/s1
InChIKeyKOHGYYPVKTZBDC-IRLDBZIGSA-N
MW422.49 g/mol
LogP2.32
Rot. Bonds3

About [(4aR,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone

[(4aR,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone (PubChem CID 99732535) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is [(4aR,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(4aR,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
PubChem CID99732535
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name[(4aR,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)C[C@@H]12)N1CCOCC1
InChIInChI=1S/C23H26N4O4/c28-23(24-10-12-31-13-11-24)20-15-17-14-19(27(29)30)6-7-21(17)26-9-8-25(16-22(20)26)18-4-2-1-3-5-18/h1-7,14,20,22H,8-13,15-16H2/t20-,22+/m1/s1
InChIKeyKOHGYYPVKTZBDC-IRLDBZIGSA-N
XLogP2.32
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.32
H-Bond Donors ≤ 50
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'}

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Related Compounds

(8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42803607
[(4aS,5S)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
CID 98623818
[(4aR,5S)-8-nitro-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
CID 93119249
[(4aR,5R)-8-nitro-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
CID 99728410
[(4aR,5S)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 99730707
2-[(4aR,5R)-8-nitro-5-(pyrrolidine-1-carbonyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile
CID 98624181
ethyl (3R)-1-[(4aS,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate
CID 93119200
N-cyclohexyl-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803602
ethyl 4-[(4aS,5S)-3-(4-methylphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
CID 93123315
(4aR,5S)-8-nitro-3-phenyl-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732534
(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
(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

Frequently Asked Questions

What is the IUPAC name of [(4aR,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(4aR,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone (CID 99732535) is [(4aR,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(4aR,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(4aR,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone is O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)C[C@@H]12)N1CCOCC1.
What is the InChIKey of [(4aR,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is KOHGYYPVKTZBDC-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H26N4O4/c28-23(24-10-12-31-13-11-24)20-15-17-14-19(27(29)30)6-7-21(17)26-9-8-25(16-22(20)26)18-4-2-1-3-5-18/h1-7,14,20,22H,8-13,15-16H2/t20-,22+/m1/s1.
What are the key properties of [(4aR,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone?
[(4aR,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 422.49 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 99732535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).