5-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclooctan-1-amine

C24H27ClN2O2 — CID 59224833

IUPAC5-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclooctan-1-amine
SMILESNC1CCCC(Oc2cc3ccnc(OCc4ccccc4)c3cc2Cl)CCC1
InChIInChI=1S/C24H27ClN2O2/c25-22-15-21-18(12-13-27-24(21)28-16-17-6-2-1-3-7-17)14-23(22)29-20-10-4-8-19(26)9-5-11-20/h1-3,6-7,12-15,19-20H,4-5,8-11,16,26H2
InChIKeyALLXRTKCUVBOOI-UHFFFAOYSA-N
MW410.95 g/mol
LogP5.90
Rot. Bonds5

About 5-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclooctan-1-amine

5-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclooctan-1-amine (PubChem CID 59224833) has the molecular formula C24H27ClN2O2 and a molecular weight of 410.95 g/mol. Its IUPAC name is 5-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclooctan-1-amine.

Molecular Properties

Compound Name5-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclooctan-1-amine
PubChem CID59224833
Molecular FormulaC24H27ClN2O2
Molecular Weight410.95 g/mol
Exact Mass410.18
IUPAC Name5-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclooctan-1-amine
SMILESNC1CCCC(Oc2cc3ccnc(OCc4ccccc4)c3cc2Cl)CCC1
InChIInChI=1S/C24H27ClN2O2/c25-22-15-21-18(12-13-27-24(21)28-16-17-6-2-1-3-7-17)14-23(22)29-20-10-4-8-19(26)9-5-11-20/h1-3,6-7,12-15,19-20H,4-5,8-11,16,26H2
InChIKeyALLXRTKCUVBOOI-UHFFFAOYSA-N
XLogP5.90
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.95
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclooctan-1-amine?
The IUPAC name of 5-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclooctan-1-amine (CID 59224833) is 5-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclooctan-1-amine.
What is the SMILES notation for 5-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclooctan-1-amine?
The canonical SMILES for 5-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclooctan-1-amine is NC1CCCC(Oc2cc3ccnc(OCc4ccccc4)c3cc2Cl)CCC1.
What is the InChIKey of 5-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclooctan-1-amine?
The InChIKey is ALLXRTKCUVBOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O2/c25-22-15-21-18(12-13-27-24(21)28-16-17-6-2-1-3-7-17)14-23(22)29-20-10-4-8-19(26)9-5-11-20/h1-3,6-7,12-15,19-20H,4-5,8-11,16,26H2.
What are the key properties of 5-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclooctan-1-amine?
5-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclooctan-1-amine has a molecular weight of 410.95 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclooctan-1-amine is sourced from PubChem (CID 59224833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).