(4aS,5R)-8-nitro-5-pyridin-2-yl-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile

C19H18N4O2 — CID 25349883

IUPAC(4aS,5R)-8-nitro-5-pyridin-2-yl-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile
SMILESN#C[C@]1(c2ccccn2)Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@H]21
InChIInChI=1S/C19H18N4O2/c20-13-19(17-5-1-3-9-21-17)12-14-11-15(23(24)25)7-8-16(14)22-10-4-2-6-18(19)22/h1,3,5,7-9,11,18H,2,4,6,10,12H2/t18-,19-/m0/s1
InChIKeyMISRPTAWNSSWEW-OALUTQOASA-N
MW334.38 g/mol
LogP3.37
Rot. Bonds2

About (4aS,5R)-8-nitro-5-pyridin-2-yl-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile

(4aS,5R)-8-nitro-5-pyridin-2-yl-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile (PubChem CID 25349883) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is (4aS,5R)-8-nitro-5-pyridin-2-yl-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile.

Molecular Properties

Compound Name(4aS,5R)-8-nitro-5-pyridin-2-yl-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile
PubChem CID25349883
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name(4aS,5R)-8-nitro-5-pyridin-2-yl-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile
SMILESN#C[C@]1(c2ccccn2)Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@H]21
InChIInChI=1S/C19H18N4O2/c20-13-19(17-5-1-3-9-21-17)12-14-11-15(23(24)25)7-8-16(14)22-10-4-2-6-18(19)22/h1,3,5,7-9,11,18H,2,4,6,10,12H2/t18-,19-/m0/s1
InChIKeyMISRPTAWNSSWEW-OALUTQOASA-N
XLogP3.37
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aS,5R)-8-nitro-5-pyridin-2-yl-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile 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

(4aR,5R)-8-nitro-5-(4-phenyl-1,3-thiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile
CID 51689308
7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarbonitrile
CID 4980050
(4aS)-8-nitro-1',3'-diphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 40830007
(6aR)-3-nitrospiro[6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline-6,2'-cyclohexane]-1',3'-dione
CID 41024735
(5S,6'aS)-3'-nitro-1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 100890441
(4aR,5R)-1'-benzyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 40941103
(3aS)-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 41025031
(4aS,5S)-1'-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 7305246
(5R,6'aR)-1-(2-chlorophenyl)-3'-nitro-2-sulfanylidenespiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-4,6-dione
CID 40986226
(3aS)-5',5'-dimethyl-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 7677673
(4aR,5R)-8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11895193
(4aR,5S)-8-nitro-1'-prop-2-enylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11912701

Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-8-nitro-5-pyridin-2-yl-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile?
The IUPAC name of (4aS,5R)-8-nitro-5-pyridin-2-yl-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile (CID 25349883) is (4aS,5R)-8-nitro-5-pyridin-2-yl-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile.
What is the SMILES notation for (4aS,5R)-8-nitro-5-pyridin-2-yl-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile?
The canonical SMILES for (4aS,5R)-8-nitro-5-pyridin-2-yl-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile is N#C[C@]1(c2ccccn2)Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@H]21.
What is the InChIKey of (4aS,5R)-8-nitro-5-pyridin-2-yl-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile?
The InChIKey is MISRPTAWNSSWEW-OALUTQOASA-N. The full InChI is InChI=1S/C19H18N4O2/c20-13-19(17-5-1-3-9-21-17)12-14-11-15(23(24)25)7-8-16(14)22-10-4-2-6-18(19)22/h1,3,5,7-9,11,18H,2,4,6,10,12H2/t18-,19-/m0/s1.
What are the key properties of (4aS,5R)-8-nitro-5-pyridin-2-yl-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile?
(4aS,5R)-8-nitro-5-pyridin-2-yl-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile has a molecular weight of 334.38 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R)-8-nitro-5-pyridin-2-yl-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile is sourced from PubChem (CID 25349883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).