1-[1-(cyclopentylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]pentan-1-one

C19H28N2O — CID 165029225

IUPAC1-[1-(cyclopentylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]pentan-1-one
SMILESCCCCC(=O)c1cc2c(c(NC3CCCC3)n1)CCCC2
InChIInChI=1S/C19H28N2O/c1-2-3-12-18(22)17-13-14-8-4-7-11-16(14)19(21-17)20-15-9-5-6-10-15/h13,15H,2-12H2,1H3,(H,20,21)
InChIKeyMJLYSSJQDDVTAG-UHFFFAOYSA-N
MW300.45 g/mol
LogP4.69
Rot. Bonds6

About 1-[1-(cyclopentylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]pentan-1-one

1-[1-(cyclopentylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]pentan-1-one (PubChem CID 165029225) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-[1-(cyclopentylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]pentan-1-one.

Molecular Properties

Compound Name1-[1-(cyclopentylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]pentan-1-one
PubChem CID165029225
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name1-[1-(cyclopentylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]pentan-1-one
SMILESCCCCC(=O)c1cc2c(c(NC3CCCC3)n1)CCCC2
InChIInChI=1S/C19H28N2O/c1-2-3-12-18(22)17-13-14-8-4-7-11-16(14)19(21-17)20-15-9-5-6-10-15/h13,15H,2-12H2,1H3,(H,20,21)
InChIKeyMJLYSSJQDDVTAG-UHFFFAOYSA-N
XLogP4.69
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopentylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]pentan-1-one?
The IUPAC name of 1-[1-(cyclopentylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]pentan-1-one (CID 165029225) is 1-[1-(cyclopentylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]pentan-1-one.
What is the SMILES notation for 1-[1-(cyclopentylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]pentan-1-one?
The canonical SMILES for 1-[1-(cyclopentylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]pentan-1-one is CCCCC(=O)c1cc2c(c(NC3CCCC3)n1)CCCC2.
What is the InChIKey of 1-[1-(cyclopentylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]pentan-1-one?
The InChIKey is MJLYSSJQDDVTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O/c1-2-3-12-18(22)17-13-14-8-4-7-11-16(14)19(21-17)20-15-9-5-6-10-15/h13,15H,2-12H2,1H3,(H,20,21).
What are the key properties of 1-[1-(cyclopentylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]pentan-1-one?
1-[1-(cyclopentylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]pentan-1-one has a molecular weight of 300.45 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopentylamino)-5,6,7,8-tetrahydroisoquinolin-3-yl]pentan-1-one is sourced from PubChem (CID 165029225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).