6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carbonitrile

C17H15N3O — CID 15982884

IUPAC6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carbonitrile
SMILESN#Cc1ccc2c(CCCN)cc3cc[nH]c(=O)c3c2c1
InChIInChI=1S/C17H15N3O/c18-6-1-2-12-9-13-5-7-20-17(21)16(13)15-8-11(10-19)3-4-14(12)15/h3-5,7-9H,1-2,6,18H2,(H,20,21)
InChIKeyRMANQLBCCAYXTH-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.44
Rot. Bonds3

About 6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carbonitrile

6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carbonitrile (PubChem CID 15982884) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carbonitrile.

Molecular Properties

Compound Name6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carbonitrile
PubChem CID15982884
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carbonitrile
SMILESN#Cc1ccc2c(CCCN)cc3cc[nH]c(=O)c3c2c1
InChIInChI=1S/C17H15N3O/c18-6-1-2-12-9-13-5-7-20-17(21)16(13)15-8-11(10-19)3-4-14(12)15/h3-5,7-9H,1-2,6,18H2,(H,20,21)
InChIKeyRMANQLBCCAYXTH-UHFFFAOYSA-N
XLogP2.44
TPSA82.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N,N'-dicyclohexyl-2,6-naphthalenedicarboxamide
CID 21987656
Substituted Benzamide Derivative, 2
CID 44236114
6-(3-aminopropyl)benzo[h]isoquinolin-1(2H)-one
CID 44443516
N,N-Diethyl-4-(naphthalen-1-yl-piperidin-4-ylidene-methyl)-benzamide
CID 10620902
7-Methylisoquinolin-1(2H)-one
CID 15693876
N-(piperidin-4-yl)-N-propyl-2-naphthamide
CID 45487772
PLpro-IN-1
CID 1287748
(R)-2-Methyl-5-((methylamino)methyl)-N-(1-(naphthalen-1-yl)ethyl)benzamide
CID 44236357
N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]naphthalene-2-carboxamide
CID 9933550
4-phenylisoquinolin-1(2H)-one
CID 12407724
9-Bromo-1-oxo-1,2-dihydrobenzo[h]isoquinoline-6-carbonitrile
CID 15981966
3-(9-Chloro-1-oxo-1,2-dihydrobenzo[h]isoquinolin-6-yl)propanenitrile
CID 15982230

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carbonitrile?
The IUPAC name of 6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carbonitrile (CID 15982884) is 6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carbonitrile.
What is the SMILES notation for 6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carbonitrile?
The canonical SMILES for 6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carbonitrile is N#Cc1ccc2c(CCCN)cc3cc[nH]c(=O)c3c2c1.
What is the InChIKey of 6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carbonitrile?
The InChIKey is RMANQLBCCAYXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c18-6-1-2-12-9-13-5-7-20-17(21)16(13)15-8-11(10-19)3-4-14(12)15/h3-5,7-9H,1-2,6,18H2,(H,20,21).
What are the key properties of 6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carbonitrile?
6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carbonitrile has a molecular weight of 277.33 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropyl)-1-oxo-2H-benzo[h]isoquinoline-9-carbonitrile is sourced from PubChem (CID 15982884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).