[4-(7-chloroisoquinolin-6-yl)oxycyclohexyl]-naphthalen-1-ylmethanamine

C26H25ClN2O — CID 67128253

IUPAC[4-(7-chloroisoquinolin-6-yl)oxycyclohexyl]-naphthalen-1-ylmethanamine
SMILESNC(c1cccc2ccccc12)C1CCC(Oc2cc3ccncc3cc2Cl)CC1
InChIInChI=1S/C26H25ClN2O/c27-24-14-20-16-29-13-12-19(20)15-25(24)30-21-10-8-18(9-11-21)26(28)23-7-3-5-17-4-1-2-6-22(17)23/h1-7,12-16,18,21,26H,8-11,28H2
InChIKeyISVSJRUPAXCLSK-UHFFFAOYSA-N
MW416.95 g/mol
LogP6.68
Rot. Bonds4

About [4-(7-chloroisoquinolin-6-yl)oxycyclohexyl]-naphthalen-1-ylmethanamine

[4-(7-chloroisoquinolin-6-yl)oxycyclohexyl]-naphthalen-1-ylmethanamine (PubChem CID 67128253) has the molecular formula C26H25ClN2O and a molecular weight of 416.95 g/mol. Its IUPAC name is [4-(7-chloroisoquinolin-6-yl)oxycyclohexyl]-naphthalen-1-ylmethanamine.

Molecular Properties

Compound Name[4-(7-chloroisoquinolin-6-yl)oxycyclohexyl]-naphthalen-1-ylmethanamine
PubChem CID67128253
Molecular FormulaC26H25ClN2O
Molecular Weight416.95 g/mol
Exact Mass416.17
IUPAC Name[4-(7-chloroisoquinolin-6-yl)oxycyclohexyl]-naphthalen-1-ylmethanamine
SMILESNC(c1cccc2ccccc12)C1CCC(Oc2cc3ccncc3cc2Cl)CC1
InChIInChI=1S/C26H25ClN2O/c27-24-14-20-16-29-13-12-19(20)15-25(24)30-21-10-8-18(9-11-21)26(28)23-7-3-5-17-4-1-2-6-22(17)23/h1-7,12-16,18,21,26H,8-11,28H2
InChIKeyISVSJRUPAXCLSK-UHFFFAOYSA-N
XLogP6.68
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.95
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(7-chloroisoquinolin-6-yl)oxycyclohexyl]-naphthalen-1-ylmethanamine?
The IUPAC name of [4-(7-chloroisoquinolin-6-yl)oxycyclohexyl]-naphthalen-1-ylmethanamine (CID 67128253) is [4-(7-chloroisoquinolin-6-yl)oxycyclohexyl]-naphthalen-1-ylmethanamine.
What is the SMILES notation for [4-(7-chloroisoquinolin-6-yl)oxycyclohexyl]-naphthalen-1-ylmethanamine?
The canonical SMILES for [4-(7-chloroisoquinolin-6-yl)oxycyclohexyl]-naphthalen-1-ylmethanamine is NC(c1cccc2ccccc12)C1CCC(Oc2cc3ccncc3cc2Cl)CC1.
What is the InChIKey of [4-(7-chloroisoquinolin-6-yl)oxycyclohexyl]-naphthalen-1-ylmethanamine?
The InChIKey is ISVSJRUPAXCLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O/c27-24-14-20-16-29-13-12-19(20)15-25(24)30-21-10-8-18(9-11-21)26(28)23-7-3-5-17-4-1-2-6-22(17)23/h1-7,12-16,18,21,26H,8-11,28H2.
What are the key properties of [4-(7-chloroisoquinolin-6-yl)oxycyclohexyl]-naphthalen-1-ylmethanamine?
[4-(7-chloroisoquinolin-6-yl)oxycyclohexyl]-naphthalen-1-ylmethanamine has a molecular weight of 416.95 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-chloroisoquinolin-6-yl)oxycyclohexyl]-naphthalen-1-ylmethanamine is sourced from PubChem (CID 67128253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).