[1-(3-methoxypropoxy)isoquinolin-3-yl]methanol

C14H17NO3 — CID 61258186

IUPAC[1-(3-methoxypropoxy)isoquinolin-3-yl]methanol
SMILESCOCCCOc1nc(CO)cc2ccccc12
InChIInChI=1S/C14H17NO3/c1-17-7-4-8-18-14-13-6-3-2-5-11(13)9-12(10-16)15-14/h2-3,5-6,9,16H,4,7-8,10H2,1H3
InChIKeyNJTOGPKNYCTEKL-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.14
Rot. Bonds6

About [1-(3-methoxypropoxy)isoquinolin-3-yl]methanol

[1-(3-methoxypropoxy)isoquinolin-3-yl]methanol (PubChem CID 61258186) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is [1-(3-methoxypropoxy)isoquinolin-3-yl]methanol.

Molecular Properties

Compound Name[1-(3-methoxypropoxy)isoquinolin-3-yl]methanol
PubChem CID61258186
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name[1-(3-methoxypropoxy)isoquinolin-3-yl]methanol
SMILESCOCCCOc1nc(CO)cc2ccccc12
InChIInChI=1S/C14H17NO3/c1-17-7-4-8-18-14-13-6-3-2-5-11(13)9-12(10-16)15-14/h2-3,5-6,9,16H,4,7-8,10H2,1H3
InChIKeyNJTOGPKNYCTEKL-UHFFFAOYSA-N
XLogP2.14
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3-methoxypropoxy)isoquinolin-3-yl]methanol?
The IUPAC name of [1-(3-methoxypropoxy)isoquinolin-3-yl]methanol (CID 61258186) is [1-(3-methoxypropoxy)isoquinolin-3-yl]methanol.
What is the SMILES notation for [1-(3-methoxypropoxy)isoquinolin-3-yl]methanol?
The canonical SMILES for [1-(3-methoxypropoxy)isoquinolin-3-yl]methanol is COCCCOc1nc(CO)cc2ccccc12.
What is the InChIKey of [1-(3-methoxypropoxy)isoquinolin-3-yl]methanol?
The InChIKey is NJTOGPKNYCTEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-17-7-4-8-18-14-13-6-3-2-5-11(13)9-12(10-16)15-14/h2-3,5-6,9,16H,4,7-8,10H2,1H3.
What are the key properties of [1-(3-methoxypropoxy)isoquinolin-3-yl]methanol?
[1-(3-methoxypropoxy)isoquinolin-3-yl]methanol has a molecular weight of 247.29 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methoxypropoxy)isoquinolin-3-yl]methanol is sourced from PubChem (CID 61258186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).