[(4aS,5S)-8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C27H27N5O3 — CID 93123194

IUPAC[(4aS,5S)-8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)C[C@H]12)N1CCc2ccccc2C1
InChIInChI=1S/C27H27N5O3/c33-27(30-12-10-19-5-1-2-6-20(19)17-30)23-16-21-15-22(32(34)35)8-9-24(21)31-14-13-29(18-25(23)31)26-7-3-4-11-28-26/h1-9,11,15,23,25H,10,12-14,16-18H2/t23-,25+/m0/s1
InChIKeyZEAUFDZRYOKMBA-UKILVPOCSA-N
MW469.55 g/mol
LogP3.44
Rot. Bonds3

About [(4aS,5S)-8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[(4aS,5S)-8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 93123194) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is [(4aS,5S)-8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,5S)-8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID93123194
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name[(4aS,5S)-8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)C[C@H]12)N1CCc2ccccc2C1
InChIInChI=1S/C27H27N5O3/c33-27(30-12-10-19-5-1-2-6-20(19)17-30)23-16-21-15-22(32(34)35)8-9-24(21)31-14-13-29(18-25(23)31)26-7-3-4-11-28-26/h1-9,11,15,23,25H,10,12-14,16-18H2/t23-,25+/m0/s1
InChIKeyZEAUFDZRYOKMBA-UKILVPOCSA-N
XLogP3.44
TPSA82.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.44
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'}

Analyze [(4aS,5S)-8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Related Compounds

[4-(2-fluorophenyl)piperazin-1-yl]-(8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)methanone
CID 42800957
2-[(4aR,5R)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile
CID 98624245
[(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-(8-nitro-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl)piperazine-1-carboxylate
CID 42803565
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
2-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile
CID 42800980
[(4aS,5R)-3-pyridin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 93123539
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,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-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42803607
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 [(4aS,5S)-8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [(4aS,5S)-8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 93123194) is [(4aS,5S)-8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [(4aS,5S)-8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [(4aS,5S)-8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)C[C@H]12)N1CCc2ccccc2C1.
What is the InChIKey of [(4aS,5S)-8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is ZEAUFDZRYOKMBA-UKILVPOCSA-N. The full InChI is InChI=1S/C27H27N5O3/c33-27(30-12-10-19-5-1-2-6-20(19)17-30)23-16-21-15-22(32(34)35)8-9-24(21)31-14-13-29(18-25(23)31)26-7-3-4-11-28-26/h1-9,11,15,23,25H,10,12-14,16-18H2/t23-,25+/m0/s1.
What are the key properties of [(4aS,5S)-8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[(4aS,5S)-8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 469.55 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5S)-8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 93123194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).