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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Related Compounds

3-[4-(7-chloro-1-phenylmethoxyisoquinolin-6-yl)oxycyclohexyl]propane-1,2-diol
CID 91079022
7-bromo-1-phenylmethoxyisoquinoline
CID 86710700
3-(azetidin-3-yloxy)-5-chloro-2-phenylmethoxypyridine
CID 58405049
N-benzyl-4-(7-chloroisoquinolin-6-yl)oxycyclohexan-1-amine
CID 25055880
N-[4-(1-phenylmethoxyisoquinolin-6-yl)oxycyclohexyl]acetamide
CID 58468156
6-(4-aminocyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one;fluorobenzene
CID 143705642
(3,5-dichloro-6-phenylmethoxy-2-pyridinyl)hydrazine
CID 102762715
4-cyclohexyloxy-3-phenylmethoxyaniline
CID 164888754
3-chloro-2-phenylmethoxypyridine-4-carboximidamide
CID 107060468
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]cyclohexanamine
CID 35698068
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]cycloheptanamine
CID 35698685
4-(7-chloroisoquinolin-6-yl)oxy-N-(pyridin-3-ylmethyl)cyclohexan-1-amine
CID 59268591

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).