2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-nitroquinoline-4-carbonitrile

C19H20N4O2 — CID 133463918

IUPAC2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-nitroquinoline-4-carbonitrile
SMILESCC1CN(c2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)C2CCCCC12
InChIInChI=1S/C19H20N4O2/c1-12-11-22(18-5-3-2-4-15(12)18)19-8-13(10-20)16-9-14(23(24)25)6-7-17(16)21-19/h6-9,12,15,18H,2-5,11H2,1H3
InChIKeyLRYWXIPCIUQPTA-UHFFFAOYSA-N
MW336.40 g/mol
LogP4.03
Rot. Bonds2

About 2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-nitroquinoline-4-carbonitrile

2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-nitroquinoline-4-carbonitrile (PubChem CID 133463918) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-nitroquinoline-4-carbonitrile
PubChem CID133463918
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-nitroquinoline-4-carbonitrile
SMILESCC1CN(c2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)C2CCCCC12
InChIInChI=1S/C19H20N4O2/c1-12-11-22(18-5-3-2-4-15(12)18)19-8-13(10-20)16-9-14(23(24)25)6-7-17(16)21-19/h6-9,12,15,18H,2-5,11H2,1H3
InChIKeyLRYWXIPCIUQPTA-UHFFFAOYSA-N
XLogP4.03
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 54.03
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 2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-nitroquinoline-4-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106703
2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133454385
tert-butyl N-[1-(4-cyano-6-nitroquinolin-2-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395636
2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile
CID 133310884
(3aS,6aR)-2-(4-cyano-6-nitroquinolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063272
2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133317089
2-(3-ethyl-4-oxoimidazolidin-1-yl)-6-nitroquinoline-4-carbonitrile
CID 133499814
6-nitro-2-(4-pyrazin-2-ylpiperazin-1-yl)quinoline-4-carbonitrile
CID 133310248
2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133310580
2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133486318
1-(4-cyano-6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326947
2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-nitroquinoline-4-carbonitrile
CID 100894404

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-nitroquinoline-4-carbonitrile (CID 133463918) is 2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-nitroquinoline-4-carbonitrile is CC1CN(c2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)C2CCCCC12.
What is the InChIKey of 2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-nitroquinoline-4-carbonitrile?
The InChIKey is LRYWXIPCIUQPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-12-11-22(18-5-3-2-4-15(12)18)19-8-13(10-20)16-9-14(23(24)25)6-7-17(16)21-19/h6-9,12,15,18H,2-5,11H2,1H3.
What are the key properties of 2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-nitroquinoline-4-carbonitrile?
2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-nitroquinoline-4-carbonitrile has a molecular weight of 336.40 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133463918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).