[1-(5-aminoisoquinolin-8-yl)azepan-2-yl]methanol

C16H21N3O — CID 103139323

IUPAC[1-(5-aminoisoquinolin-8-yl)azepan-2-yl]methanol
SMILESNc1ccc(N2CCCCCC2CO)c2cnccc12
InChIInChI=1S/C16H21N3O/c17-15-5-6-16(14-10-18-8-7-13(14)15)19-9-3-1-2-4-12(19)11-20/h5-8,10,12,20H,1-4,9,11,17H2
InChIKeySNABVONQLDIHBD-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.56
Rot. Bonds2

About [1-(5-aminoisoquinolin-8-yl)azepan-2-yl]methanol

[1-(5-aminoisoquinolin-8-yl)azepan-2-yl]methanol (PubChem CID 103139323) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is [1-(5-aminoisoquinolin-8-yl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(5-aminoisoquinolin-8-yl)azepan-2-yl]methanol
PubChem CID103139323
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name[1-(5-aminoisoquinolin-8-yl)azepan-2-yl]methanol
SMILESNc1ccc(N2CCCCCC2CO)c2cnccc12
InChIInChI=1S/C16H21N3O/c17-15-5-6-16(14-10-18-8-7-13(14)15)19-9-3-1-2-4-12(19)11-20/h5-8,10,12,20H,1-4,9,11,17H2
InChIKeySNABVONQLDIHBD-UHFFFAOYSA-N
XLogP2.56
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.56
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

[1-(8-amino-3-methylisoquinolin-5-yl)azepan-2-yl]methanol
CID 102713697
[1-(8-aminoquinolin-5-yl)azepan-2-yl]methanol
CID 116634008
[1-[3-(hydroxymethyl)-4-pyridinyl]azepan-2-yl]methanol
CID 116637094
[1-(5-amino-3-bromoquinolin-8-yl)azepan-2-yl]methanol
CID 106949677
3-[2-(hydroxymethyl)azepan-1-yl]pyridine-4-carbonitrile
CID 116634705
1-(8-aminoisoquinolin-5-yl)pyrrolidine-2-carboxamide
CID 43448676
[1-(5-aminoquinolin-6-yl)piperidin-2-yl]methanol
CID 61406954
[1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanol
CID 61146528
[1-(2-amino-5-bromophenyl)piperidin-2-yl]methanol
CID 65342923
4-(2-ethylpiperidin-1-yl)pyridin-3-amine
CID 43266305
[(2R)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-2-yl]methanol
CID 175782254
[(2S)-1-pyridin-3-ylpiperidin-2-yl]methanol
CID 86336410

Frequently Asked Questions

What is the IUPAC name of [1-(5-aminoisoquinolin-8-yl)azepan-2-yl]methanol?
The IUPAC name of [1-(5-aminoisoquinolin-8-yl)azepan-2-yl]methanol (CID 103139323) is [1-(5-aminoisoquinolin-8-yl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(5-aminoisoquinolin-8-yl)azepan-2-yl]methanol?
The canonical SMILES for [1-(5-aminoisoquinolin-8-yl)azepan-2-yl]methanol is Nc1ccc(N2CCCCCC2CO)c2cnccc12.
What is the InChIKey of [1-(5-aminoisoquinolin-8-yl)azepan-2-yl]methanol?
The InChIKey is SNABVONQLDIHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c17-15-5-6-16(14-10-18-8-7-13(14)15)19-9-3-1-2-4-12(19)11-20/h5-8,10,12,20H,1-4,9,11,17H2.
What are the key properties of [1-(5-aminoisoquinolin-8-yl)azepan-2-yl]methanol?
[1-(5-aminoisoquinolin-8-yl)azepan-2-yl]methanol has a molecular weight of 271.36 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-aminoisoquinolin-8-yl)azepan-2-yl]methanol is sourced from PubChem (CID 103139323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).