[(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

C27H34N4O5 — CID 99728418

IUPAC[(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
SMILESC[C@@H]1CN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(CCOc4ccccc4)C[C@@H]23)C[C@H](C)O1
InChIInChI=1S/C27H34N4O5/c1-19-16-29(17-20(2)36-19)27(32)24-15-21-14-22(31(33)34)8-9-25(21)30-11-10-28(18-26(24)30)12-13-35-23-6-4-3-5-7-23/h3-9,14,19-20,24,26H,10-13,15-18H2,1-2H3/t19-,20+,24-,26+/m1/s1
InChIKeyQESBQKYMLSXDOW-WNBHKESASA-N
MW494.59 g/mol
LogP2.97
Rot. Bonds6

About [(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

[(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 (PubChem CID 99728418) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 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]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[(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
PubChem CID99728418
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Name[(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
SMILESC[C@@H]1CN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(CCOc4ccccc4)C[C@@H]23)C[C@H](C)O1
InChIInChI=1S/C27H34N4O5/c1-19-16-29(17-20(2)36-19)27(32)24-15-21-14-22(31(33)34)8-9-25(21)30-11-10-28(18-26(24)30)12-13-35-23-6-4-3-5-7-23/h3-9,14,19-20,24,26H,10-13,15-18H2,1-2H3/t19-,20+,24-,26+/m1/s1
InChIKeyQESBQKYMLSXDOW-WNBHKESASA-N
XLogP2.97
TPSA88.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 52.97
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]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone with MolForge

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Related Compounds

[(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-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
CID 93119249
N-ethyl-8-nitro-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800847
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-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
CID 99732535
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
(4aR,5S)-N-cyclopropyl-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118755
(4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123166
[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
ethyl 4-(8-nitro-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl)piperazine-1-carboxylate
CID 42803565
ethyl 4-[(4aS,5R)-3-(2-chlorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
CID 93123205
(8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl)-pyrrolidin-1-ylmethanone
CID 42803540

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]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of [(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) is [(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.
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]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for [(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 is C[C@@H]1CN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(CCOc4ccccc4)C[C@@H]23)C[C@H](C)O1.
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]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is QESBQKYMLSXDOW-WNBHKESASA-N. The full InChI is InChI=1S/C27H34N4O5/c1-19-16-29(17-20(2)36-19)27(32)24-15-21-14-22(31(33)34)8-9-25(21)30-11-10-28(18-26(24)30)12-13-35-23-6-4-3-5-7-23/h3-9,14,19-20,24,26H,10-13,15-18H2,1-2H3/t19-,20+,24-,26+/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]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
[(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 has a molecular weight of 494.59 g/mol, XLogP of 2.97, 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]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 99728418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).