[6-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-3,4-dihydro-2H-chromen-3-yl]methanol;hydrochloride

C25H30ClN3O2 — CID 22502523

IUPAC[6-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-3,4-dihydro-2H-chromen-3-yl]methanol;hydrochloride
SMILESCCN1CCN(c2nc(-c3ccc4c(c3)CC(CO)CO4)cc3ccccc23)CC1.Cl
InChIInChI=1S/C25H29N3O2.ClH/c1-2-27-9-11-28(12-10-27)25-22-6-4-3-5-19(22)15-23(26-25)20-7-8-24-21(14-20)13-18(16-29)17-30-24;/h3-8,14-15,18,29H,2,9-13,16-17H2,1H3;1H
InChIKeyCSKGNIRJELTGJM-UHFFFAOYSA-N
MW439.99 g/mol
LogP4.01
Rot. Bonds4

About [6-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-3,4-dihydro-2H-chromen-3-yl]methanol;hydrochloride

[6-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-3,4-dihydro-2H-chromen-3-yl]methanol;hydrochloride (PubChem CID 22502523) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is [6-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-3,4-dihydro-2H-chromen-3-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[6-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-3,4-dihydro-2H-chromen-3-yl]methanol;hydrochloride
PubChem CID22502523
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC Name[6-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-3,4-dihydro-2H-chromen-3-yl]methanol;hydrochloride
SMILESCCN1CCN(c2nc(-c3ccc4c(c3)CC(CO)CO4)cc3ccccc23)CC1.Cl
InChIInChI=1S/C25H29N3O2.ClH/c1-2-27-9-11-28(12-10-27)25-22-6-4-3-5-19(22)15-23(26-25)20-7-8-24-21(14-20)13-18(16-29)17-30-24;/h3-8,14-15,18,29H,2,9-13,16-17H2,1H3;1H
InChIKeyCSKGNIRJELTGJM-UHFFFAOYSA-N
XLogP4.01
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-3,4-dihydro-2H-chromen-3-yl]methanol;hydrochloride?
The IUPAC name of [6-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-3,4-dihydro-2H-chromen-3-yl]methanol;hydrochloride (CID 22502523) is [6-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-3,4-dihydro-2H-chromen-3-yl]methanol;hydrochloride.
What is the SMILES notation for [6-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-3,4-dihydro-2H-chromen-3-yl]methanol;hydrochloride?
The canonical SMILES for [6-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-3,4-dihydro-2H-chromen-3-yl]methanol;hydrochloride is CCN1CCN(c2nc(-c3ccc4c(c3)CC(CO)CO4)cc3ccccc23)CC1.Cl.
What is the InChIKey of [6-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-3,4-dihydro-2H-chromen-3-yl]methanol;hydrochloride?
The InChIKey is CSKGNIRJELTGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2.ClH/c1-2-27-9-11-28(12-10-27)25-22-6-4-3-5-19(22)15-23(26-25)20-7-8-24-21(14-20)13-18(16-29)17-30-24;/h3-8,14-15,18,29H,2,9-13,16-17H2,1H3;1H.
What are the key properties of [6-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-3,4-dihydro-2H-chromen-3-yl]methanol;hydrochloride?
[6-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-3,4-dihydro-2H-chromen-3-yl]methanol;hydrochloride has a molecular weight of 439.99 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-3,4-dihydro-2H-chromen-3-yl]methanol;hydrochloride is sourced from PubChem (CID 22502523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).