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

C25H30N4O5 — CID 99728410

IUPAC[(4aR,5R)-8-nitro-3-(2-phenoxyethyl)-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(CCOc3ccccc3)C[C@@H]12)N1CCOCC1
InChIInChI=1S/C25H30N4O5/c30-25(27-11-13-33-14-12-27)22-17-19-16-20(29(31)32)6-7-23(19)28-9-8-26(18-24(22)28)10-15-34-21-4-2-1-3-5-21/h1-7,16,22,24H,8-15,17-18H2/t22-,24+/m1/s1
InChIKeyPDRLGCCGABIKKU-VWNXMTODSA-N
MW466.54 g/mol
LogP2.20
Rot. Bonds6

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

[(4aR,5R)-8-nitro-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone (PubChem CID 99728410) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is [(4aR,5R)-8-nitro-3-(2-phenoxyethyl)-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-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
PubChem CID99728410
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name[(4aR,5R)-8-nitro-3-(2-phenoxyethyl)-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(CCOc3ccccc3)C[C@@H]12)N1CCOCC1
InChIInChI=1S/C25H30N4O5/c30-25(27-11-13-33-14-12-27)22-17-19-16-20(29(31)32)6-7-23(19)28-9-8-26(18-24(22)28)10-15-34-21-4-2-1-3-5-21/h1-7,16,22,24H,8-15,17-18H2/t22-,24+/m1/s1
InChIKeyPDRLGCCGABIKKU-VWNXMTODSA-N
XLogP2.20
TPSA88.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

[(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]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 99728418
N-ethyl-8-nitro-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800847
[(4aR,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
CID 99732535
ethyl 4-[(4aS,5R)-3-benzyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
CID 93123170
(4aR,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid
CID 25312508
ethyl 4-[(4aR,5S)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
CID 99728369
(8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl)-pyrrolidin-1-ylmethanone
CID 42803540
[(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
(4aR,5S)-N-cyclopropyl-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118755
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
[3-[2-(dimethylamino)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42803625

Frequently Asked Questions

What is the IUPAC name of [(4aR,5R)-8-nitro-3-(2-phenoxyethyl)-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-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone (CID 99728410) is [(4aR,5R)-8-nitro-3-(2-phenoxyethyl)-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-(2-phenoxyethyl)-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-(2-phenoxyethyl)-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(CCOc3ccccc3)C[C@@H]12)N1CCOCC1.
What is the InChIKey of [(4aR,5R)-8-nitro-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is PDRLGCCGABIKKU-VWNXMTODSA-N. The full InChI is InChI=1S/C25H30N4O5/c30-25(27-11-13-33-14-12-27)22-17-19-16-20(29(31)32)6-7-23(19)28-9-8-26(18-24(22)28)10-15-34-21-4-2-1-3-5-21/h1-7,16,22,24H,8-15,17-18H2/t22-,24+/m1/s1.
What are the key properties of [(4aR,5R)-8-nitro-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone?
[(4aR,5R)-8-nitro-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 466.54 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R)-8-nitro-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 99728410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).