2-methyl-10-nitro-7-(4-nitrophenyl)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline

C19H20N4O4 — CID 13457926

IUPAC2-methyl-10-nitro-7-(4-nitrophenyl)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
SMILESCN1CCN2CC(c3ccc([N+](=O)[O-])cc3)c3ccc([N+](=O)[O-])cc3C2C1
InChIInChI=1S/C19H20N4O4/c1-20-8-9-21-11-18(13-2-4-14(5-3-13)22(24)25)16-7-6-15(23(26)27)10-17(16)19(21)12-20/h2-7,10,18-19H,8-9,11-12H2,1H3
InChIKeyDUFIOWBGBIHQPW-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.94
Rot. Bonds3

About 2-methyl-10-nitro-7-(4-nitrophenyl)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline

2-methyl-10-nitro-7-(4-nitrophenyl)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline (PubChem CID 13457926) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-methyl-10-nitro-7-(4-nitrophenyl)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline.

Molecular Properties

Compound Name2-methyl-10-nitro-7-(4-nitrophenyl)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
PubChem CID13457926
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name2-methyl-10-nitro-7-(4-nitrophenyl)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
SMILESCN1CCN2CC(c3ccc([N+](=O)[O-])cc3)c3ccc([N+](=O)[O-])cc3C2C1
InChIInChI=1S/C19H20N4O4/c1-20-8-9-21-11-18(13-2-4-14(5-3-13)22(24)25)16-7-6-15(23(26)27)10-17(16)19(21)12-20/h2-7,10,18-19H,8-9,11-12H2,1H3
InChIKeyDUFIOWBGBIHQPW-UHFFFAOYSA-N
XLogP2.94
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.94
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

2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-10-ol
CID 21292086
(7R,11bR)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride
CID 13457893
(6R,10bS)-6-(4-nitrophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 59383365
(6S,10bS)-6-(4-nitrophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 59383405
1-methyl-4-[2-(4-nitrophenyl)cyclopropyl]piperazine
CID 175493858
8-bromo-3,7-dimethyl-5-(4-nitrophenyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 58536848
3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine
CID 57437918
1-[(1S)-3,3-difluoro-5-nitro-1,2-dihydroinden-1-yl]-4-methylpiperazine;sulfane
CID 159039089
2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-nitrophenol
CID 117381112
(6S,10bS)-6-(3-nitrophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 59383432
N,1-dimethyl-N-(3-nitrophenyl)pyrrolidin-3-amine
CID 173013327
1,4-dimethyl-5-(4-nitrophenyl)piperazin-2-one
CID 156824660

Frequently Asked Questions

What is the IUPAC name of 2-methyl-10-nitro-7-(4-nitrophenyl)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
The IUPAC name of 2-methyl-10-nitro-7-(4-nitrophenyl)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline (CID 13457926) is 2-methyl-10-nitro-7-(4-nitrophenyl)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline.
What is the SMILES notation for 2-methyl-10-nitro-7-(4-nitrophenyl)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
The canonical SMILES for 2-methyl-10-nitro-7-(4-nitrophenyl)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline is CN1CCN2CC(c3ccc([N+](=O)[O-])cc3)c3ccc([N+](=O)[O-])cc3C2C1.
What is the InChIKey of 2-methyl-10-nitro-7-(4-nitrophenyl)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
The InChIKey is DUFIOWBGBIHQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-20-8-9-21-11-18(13-2-4-14(5-3-13)22(24)25)16-7-6-15(23(26)27)10-17(16)19(21)12-20/h2-7,10,18-19H,8-9,11-12H2,1H3.
What are the key properties of 2-methyl-10-nitro-7-(4-nitrophenyl)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
2-methyl-10-nitro-7-(4-nitrophenyl)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline has a molecular weight of 368.39 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-10-nitro-7-(4-nitrophenyl)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline is sourced from PubChem (CID 13457926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).