1-isoquinolin-5-yl-4-methylcycloheptan-1-amine

C17H22N2 — CID 65080207

IUPAC1-isoquinolin-5-yl-4-methylcycloheptan-1-amine
SMILESCC1CCCC(N)(c2cccc3cnccc23)CC1
InChIInChI=1S/C17H22N2/c1-13-4-3-9-17(18,10-7-13)16-6-2-5-14-12-19-11-8-15(14)16/h2,5-6,8,11-13H,3-4,7,9-10,18H2,1H3
InChIKeyILBSSIMEIJEAGH-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.99
Rot. Bonds1

About 1-isoquinolin-5-yl-4-methylcycloheptan-1-amine

1-isoquinolin-5-yl-4-methylcycloheptan-1-amine (PubChem CID 65080207) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-4-methylcycloheptan-1-amine.

Molecular Properties

Compound Name1-isoquinolin-5-yl-4-methylcycloheptan-1-amine
PubChem CID65080207
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name1-isoquinolin-5-yl-4-methylcycloheptan-1-amine
SMILESCC1CCCC(N)(c2cccc3cnccc23)CC1
InChIInChI=1S/C17H22N2/c1-13-4-3-9-17(18,10-7-13)16-6-2-5-14-12-19-11-8-15(14)16/h2,5-6,8,11-13H,3-4,7,9-10,18H2,1H3
InChIKeyILBSSIMEIJEAGH-UHFFFAOYSA-N
XLogP3.99
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-4-methylcycloheptan-1-amine?
The IUPAC name of 1-isoquinolin-5-yl-4-methylcycloheptan-1-amine (CID 65080207) is 1-isoquinolin-5-yl-4-methylcycloheptan-1-amine.
What is the SMILES notation for 1-isoquinolin-5-yl-4-methylcycloheptan-1-amine?
The canonical SMILES for 1-isoquinolin-5-yl-4-methylcycloheptan-1-amine is CC1CCCC(N)(c2cccc3cnccc23)CC1.
What is the InChIKey of 1-isoquinolin-5-yl-4-methylcycloheptan-1-amine?
The InChIKey is ILBSSIMEIJEAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-13-4-3-9-17(18,10-7-13)16-6-2-5-14-12-19-11-8-15(14)16/h2,5-6,8,11-13H,3-4,7,9-10,18H2,1H3.
What are the key properties of 1-isoquinolin-5-yl-4-methylcycloheptan-1-amine?
1-isoquinolin-5-yl-4-methylcycloheptan-1-amine has a molecular weight of 254.38 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-4-methylcycloheptan-1-amine is sourced from PubChem (CID 65080207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).