1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]isoquinolin-7-ol

C16H21N3O2 — CID 106541481

IUPAC1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]isoquinolin-7-ol
SMILESOCCN1CCCN(c2nccc3ccc(O)cc23)CC1
InChIInChI=1S/C16H21N3O2/c20-11-10-18-6-1-7-19(9-8-18)16-15-12-14(21)3-2-13(15)4-5-17-16/h2-5,12,20-21H,1,6-11H2
InChIKeyDGWMELIKBHNXCO-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.44
Rot. Bonds3

About 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]isoquinolin-7-ol

1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]isoquinolin-7-ol (PubChem CID 106541481) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]isoquinolin-7-ol
PubChem CID106541481
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]isoquinolin-7-ol
SMILESOCCN1CCCN(c2nccc3ccc(O)cc23)CC1
InChIInChI=1S/C16H21N3O2/c20-11-10-18-6-1-7-19(9-8-18)16-15-12-14(21)3-2-13(15)4-5-17-16/h2-5,12,20-21H,1,6-11H2
InChIKeyDGWMELIKBHNXCO-UHFFFAOYSA-N
XLogP1.44
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]isoquinolin-7-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2-chloroethyl)piperazin-1-yl]isoquinolin-7-ol
CID 106542538
1-[4-(2-aminoethyl)piperidin-1-yl]isoquinolin-7-ol
CID 106540698
2-[4-(4-bromo-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 118140352
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylpyridine-3-carbothioamide
CID 107223114
2-(4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-1-yl)ethanol
CID 63309935
1-[2-(azepan-1-yl)ethylamino]isoquinolin-7-ol
CID 106537916
N'-hydroxy-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboximidamide
CID 107223209
1-pyrrolidin-1-ylisoquinoline-7-carboxylic acid
CID 82571132
2-(4-pyrazin-2-yl-1,4-diazepan-1-yl)ethanol
CID 63309595
3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carboximidamide
CID 107223271
2-(4-quinolin-2-yl-1,4-diazepan-1-yl)ethanol
CID 63309594
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile
CID 55205409

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]isoquinolin-7-ol?
The IUPAC name of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]isoquinolin-7-ol (CID 106541481) is 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]isoquinolin-7-ol.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]isoquinolin-7-ol?
The canonical SMILES for 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]isoquinolin-7-ol is OCCN1CCCN(c2nccc3ccc(O)cc23)CC1.
What is the InChIKey of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]isoquinolin-7-ol?
The InChIKey is DGWMELIKBHNXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-11-10-18-6-1-7-19(9-8-18)16-15-12-14(21)3-2-13(15)4-5-17-16/h2-5,12,20-21H,1,6-11H2.
What are the key properties of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]isoquinolin-7-ol?
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]isoquinolin-7-ol has a molecular weight of 287.36 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]isoquinolin-7-ol is sourced from PubChem (CID 106541481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).