[1-(8-amino-3-methylisoquinolin-5-yl)azepan-2-yl]methanol

C17H23N3O — CID 102713697

IUPAC[1-(8-amino-3-methylisoquinolin-5-yl)azepan-2-yl]methanol
SMILESCc1cc2c(N3CCCCCC3CO)ccc(N)c2cn1
InChIInChI=1S/C17H23N3O/c1-12-9-14-15(10-19-12)16(18)6-7-17(14)20-8-4-2-3-5-13(20)11-21/h6-7,9-10,13,21H,2-5,8,11,18H2,1H3
InChIKeyJQOYQCZLJVOZSM-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.87
Rot. Bonds2

About [1-(8-amino-3-methylisoquinolin-5-yl)azepan-2-yl]methanol

[1-(8-amino-3-methylisoquinolin-5-yl)azepan-2-yl]methanol (PubChem CID 102713697) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is [1-(8-amino-3-methylisoquinolin-5-yl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(8-amino-3-methylisoquinolin-5-yl)azepan-2-yl]methanol
PubChem CID102713697
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name[1-(8-amino-3-methylisoquinolin-5-yl)azepan-2-yl]methanol
SMILESCc1cc2c(N3CCCCCC3CO)ccc(N)c2cn1
InChIInChI=1S/C17H23N3O/c1-12-9-14-15(10-19-12)16(18)6-7-17(14)20-8-4-2-3-5-13(20)11-21/h6-7,9-10,13,21H,2-5,8,11,18H2,1H3
InChIKeyJQOYQCZLJVOZSM-UHFFFAOYSA-N
XLogP2.87
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(2-ethylazepan-1-yl)-3-methylisoquinolin-8-amine
CID 102713614
[1-(5-aminoisoquinolin-8-yl)azepan-2-yl]methanol
CID 103139323
[1-(5-amino-3-bromoquinolin-8-yl)azepan-2-yl]methanol
CID 106949677
[1-(8-aminoquinolin-5-yl)azepan-2-yl]methanol
CID 116634008
2-[1-(8-amino-3-methylisoquinolin-5-yl)piperidin-3-yl]ethanol
CID 107227039
[1-(5-aminoquinolin-6-yl)piperidin-2-yl]methanol
CID 61406954
5-(2,3-dimethylthiomorpholin-4-yl)-3-methylisoquinolin-8-amine
CID 102713684
[1-(2-amino-5-bromophenyl)piperidin-2-yl]methanol
CID 65342923
[4-(2-ethylazepan-1-yl)-6-methyl-3-pyridinyl]methanol
CID 104691289
5-(5-ethyl-2-methylmorpholin-4-yl)-3-methylisoquinolin-8-amine
CID 102713093
5-N-cyclopentyl-3-methylisoquinoline-5,8-diamine
CID 102712921
[1-(4-amino-2-methylphenyl)pyrrolidin-2-yl]methanol
CID 61410897

Frequently Asked Questions

What is the IUPAC name of [1-(8-amino-3-methylisoquinolin-5-yl)azepan-2-yl]methanol?
The IUPAC name of [1-(8-amino-3-methylisoquinolin-5-yl)azepan-2-yl]methanol (CID 102713697) is [1-(8-amino-3-methylisoquinolin-5-yl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(8-amino-3-methylisoquinolin-5-yl)azepan-2-yl]methanol?
The canonical SMILES for [1-(8-amino-3-methylisoquinolin-5-yl)azepan-2-yl]methanol is Cc1cc2c(N3CCCCCC3CO)ccc(N)c2cn1.
What is the InChIKey of [1-(8-amino-3-methylisoquinolin-5-yl)azepan-2-yl]methanol?
The InChIKey is JQOYQCZLJVOZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-12-9-14-15(10-19-12)16(18)6-7-17(14)20-8-4-2-3-5-13(20)11-21/h6-7,9-10,13,21H,2-5,8,11,18H2,1H3.
What are the key properties of [1-(8-amino-3-methylisoquinolin-5-yl)azepan-2-yl]methanol?
[1-(8-amino-3-methylisoquinolin-5-yl)azepan-2-yl]methanol has a molecular weight of 285.39 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(8-amino-3-methylisoquinolin-5-yl)azepan-2-yl]methanol is sourced from PubChem (CID 102713697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).