2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-6-nitroquinoline-4-carbonitrile

C22H21N5O2 — CID 133310462

IUPAC2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-6-nitroquinoline-4-carbonitrile
SMILESN#Cc1cc(NCCCN2CCc3ccccc3C2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C22H21N5O2/c23-14-18-12-22(25-21-7-6-19(27(28)29)13-20(18)21)24-9-3-10-26-11-8-16-4-1-2-5-17(16)15-26/h1-2,4-7,12-13H,3,8-11,15H2,(H,24,25)
InChIKeyPLDGHZWYDIAFIS-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.87
Rot. Bonds6

About 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-6-nitroquinoline-4-carbonitrile

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-6-nitroquinoline-4-carbonitrile (PubChem CID 133310462) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-6-nitroquinoline-4-carbonitrile
PubChem CID133310462
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-6-nitroquinoline-4-carbonitrile
SMILESN#Cc1cc(NCCCN2CCc3ccccc3C2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C22H21N5O2/c23-14-18-12-22(25-21-7-6-19(27(28)29)13-20(18)21)24-9-3-10-26-11-8-16-4-1-2-5-17(16)15-26/h1-2,4-7,12-13H,3,8-11,15H2,(H,24,25)
InChIKeyPLDGHZWYDIAFIS-UHFFFAOYSA-N
XLogP3.87
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile
CID 133321647
2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile
CID 133317091
2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile
CID 100710647
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile
CID 133459187
4-[[(4-cyano-6-nitroquinolin-2-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide
CID 133317649
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6-nitroquinolin-2-yl)amino]propan-2-ol
CID 133351321
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propylamino]-6-nitroquinoline-4-carbonitrile
CID 133310486
6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile
CID 133310476
2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133459984
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitrobenzenesulfonamide
CID 19094007
4-acetyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]benzonitrile
CID 133455973
2-[(4-cyclopropylmorpholin-2-yl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133320213

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-6-nitroquinoline-4-carbonitrile (CID 133310462) is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-6-nitroquinoline-4-carbonitrile is N#Cc1cc(NCCCN2CCc3ccccc3C2)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-6-nitroquinoline-4-carbonitrile?
The InChIKey is PLDGHZWYDIAFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c23-14-18-12-22(25-21-7-6-19(27(28)29)13-20(18)21)24-9-3-10-26-11-8-16-4-1-2-5-17(16)15-26/h1-2,4-7,12-13H,3,8-11,15H2,(H,24,25).
What are the key properties of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-6-nitroquinoline-4-carbonitrile?
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-6-nitroquinoline-4-carbonitrile has a molecular weight of 387.44 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133310462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).