6-[6-[amino(cyclohexyl)methyl]naphthalen-1-yl]-2H-isoquinolin-1-one

C26H26N2O — CID 154667212

IUPAC6-[6-[amino(cyclohexyl)methyl]naphthalen-1-yl]-2H-isoquinolin-1-one
SMILESNC(c1ccc2c(-c3ccc4c(=O)[nH]ccc4c3)cccc2c1)C1CCCCC1
InChIInChI=1S/C26H26N2O/c27-25(17-5-2-1-3-6-17)21-10-11-23-18(16-21)7-4-8-22(23)19-9-12-24-20(15-19)13-14-28-26(24)29/h4,7-17,25H,1-3,5-6,27H2,(H,28,29)
InChIKeyBNMHILCSBPLGJZ-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.93
Rot. Bonds3

About 6-[6-[amino(cyclohexyl)methyl]naphthalen-1-yl]-2H-isoquinolin-1-one

6-[6-[amino(cyclohexyl)methyl]naphthalen-1-yl]-2H-isoquinolin-1-one (PubChem CID 154667212) has the molecular formula C26H26N2O and a molecular weight of 382.51 g/mol. Its IUPAC name is 6-[6-[amino(cyclohexyl)methyl]naphthalen-1-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[6-[amino(cyclohexyl)methyl]naphthalen-1-yl]-2H-isoquinolin-1-one
PubChem CID154667212
Molecular FormulaC26H26N2O
Molecular Weight382.51 g/mol
Exact Mass382.20
IUPAC Name6-[6-[amino(cyclohexyl)methyl]naphthalen-1-yl]-2H-isoquinolin-1-one
SMILESNC(c1ccc2c(-c3ccc4c(=O)[nH]ccc4c3)cccc2c1)C1CCCCC1
InChIInChI=1S/C26H26N2O/c27-25(17-5-2-1-3-6-17)21-10-11-23-18(16-21)7-4-8-22(23)19-9-12-24-20(15-19)13-14-28-26(24)29/h4,7-17,25H,1-3,5-6,27H2,(H,28,29)
InChIKeyBNMHILCSBPLGJZ-UHFFFAOYSA-N
XLogP5.93
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[amino(cyclohexyl)methyl]naphthalen-1-yl]-2H-isoquinolin-1-one?
The IUPAC name of 6-[6-[amino(cyclohexyl)methyl]naphthalen-1-yl]-2H-isoquinolin-1-one (CID 154667212) is 6-[6-[amino(cyclohexyl)methyl]naphthalen-1-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[6-[amino(cyclohexyl)methyl]naphthalen-1-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[6-[amino(cyclohexyl)methyl]naphthalen-1-yl]-2H-isoquinolin-1-one is NC(c1ccc2c(-c3ccc4c(=O)[nH]ccc4c3)cccc2c1)C1CCCCC1.
What is the InChIKey of 6-[6-[amino(cyclohexyl)methyl]naphthalen-1-yl]-2H-isoquinolin-1-one?
The InChIKey is BNMHILCSBPLGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O/c27-25(17-5-2-1-3-6-17)21-10-11-23-18(16-21)7-4-8-22(23)19-9-12-24-20(15-19)13-14-28-26(24)29/h4,7-17,25H,1-3,5-6,27H2,(H,28,29).
What are the key properties of 6-[6-[amino(cyclohexyl)methyl]naphthalen-1-yl]-2H-isoquinolin-1-one?
6-[6-[amino(cyclohexyl)methyl]naphthalen-1-yl]-2H-isoquinolin-1-one has a molecular weight of 382.51 g/mol, XLogP of 5.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[amino(cyclohexyl)methyl]naphthalen-1-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 154667212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).