2-[(4aR,5R)-8-nitro-5-(pyrrolidine-1-carbonyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile

C24H25N5O3 — CID 98624181

IUPAC2-[(4aR,5R)-8-nitro-5-(pyrrolidine-1-carbonyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)N3CCCC3)[C@@H]2C1
InChIInChI=1S/C24H25N5O3/c25-15-17-5-1-2-6-21(17)27-11-12-28-22-8-7-19(29(31)32)13-18(22)14-20(23(28)16-27)24(30)26-9-3-4-10-26/h1-2,5-8,13,20,23H,3-4,9-12,14,16H2/t20-,23+/m1/s1
InChIKeyOHACOWNELMYPSW-OFNKIYASSA-N
MW431.50 g/mol
LogP2.96
Rot. Bonds3

About 2-[(4aR,5R)-8-nitro-5-(pyrrolidine-1-carbonyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile

2-[(4aR,5R)-8-nitro-5-(pyrrolidine-1-carbonyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile (PubChem CID 98624181) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-[(4aR,5R)-8-nitro-5-(pyrrolidine-1-carbonyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4aR,5R)-8-nitro-5-(pyrrolidine-1-carbonyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile
PubChem CID98624181
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name2-[(4aR,5R)-8-nitro-5-(pyrrolidine-1-carbonyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)N3CCCC3)[C@@H]2C1
InChIInChI=1S/C24H25N5O3/c25-15-17-5-1-2-6-21(17)27-11-12-28-22-8-7-19(29(31)32)13-18(22)14-20(23(28)16-27)24(30)26-9-3-4-10-26/h1-2,5-8,13,20,23H,3-4,9-12,14,16H2/t20-,23+/m1/s1
InChIKeyOHACOWNELMYPSW-OFNKIYASSA-N
XLogP2.96
TPSA93.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.96
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 2-[(4aR,5R)-8-nitro-5-(pyrrolidine-1-carbonyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
ethyl (3R)-1-[(4aR,5R)-3-(2-cyanophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate
CID 99730204
(4aS,5S)-3-(2-cyanophenyl)-N-ethyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118938
(4aR,5S)-3-(2-cyanophenyl)-N-(cyclopropylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118940
3-(2-cyanophenyl)-N-(cyclopropylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 46130783
(8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl)-pyrrolidin-1-ylmethanone
CID 42803540
[(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-(2-chlorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
CID 93123205
(4aR,5S)-3-(2-cyanophenyl)-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732615
[3-(2-chlorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42803587
[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

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,5R)-8-nitro-5-(pyrrolidine-1-carbonyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile?
The IUPAC name of 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) is 2-[(4aR,5R)-8-nitro-5-(pyrrolidine-1-carbonyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile.
What is the SMILES notation for 2-[(4aR,5R)-8-nitro-5-(pyrrolidine-1-carbonyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile?
The canonical SMILES for 2-[(4aR,5R)-8-nitro-5-(pyrrolidine-1-carbonyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile is N#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)N3CCCC3)[C@@H]2C1.
What is the InChIKey of 2-[(4aR,5R)-8-nitro-5-(pyrrolidine-1-carbonyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile?
The InChIKey is OHACOWNELMYPSW-OFNKIYASSA-N. The full InChI is InChI=1S/C24H25N5O3/c25-15-17-5-1-2-6-21(17)27-11-12-28-22-8-7-19(29(31)32)13-18(22)14-20(23(28)16-27)24(30)26-9-3-4-10-26/h1-2,5-8,13,20,23H,3-4,9-12,14,16H2/t20-,23+/m1/s1.
What are the key properties of 2-[(4aR,5R)-8-nitro-5-(pyrrolidine-1-carbonyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile?
2-[(4aR,5R)-8-nitro-5-(pyrrolidine-1-carbonyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile has a molecular weight of 431.50 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,5R)-8-nitro-5-(pyrrolidine-1-carbonyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile is sourced from PubChem (CID 98624181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).