[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2,3-dihydro-1H-inden-2-yl]methanol;dihydrochloride

C25H31Cl2N3O — CID 22502507

IUPAC[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2,3-dihydro-1H-inden-2-yl]methanol;dihydrochloride
SMILESCCN1CCN(c2nc(-c3ccc4c(c3)CC(CO)C4)cc3ccccc23)CC1.Cl.Cl
InChIInChI=1S/C25H29N3O.2ClH/c1-2-27-9-11-28(12-10-27)25-23-6-4-3-5-20(23)16-24(26-25)21-8-7-19-13-18(17-29)14-22(19)15-21;;/h3-8,15-16,18,29H,2,9-14,17H2,1H3;2*1H
InChIKeyPZQRNWRAGMEOHK-UHFFFAOYSA-N
MW460.45 g/mol
LogP4.59
Rot. Bonds4

About [5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2,3-dihydro-1H-inden-2-yl]methanol;dihydrochloride

[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2,3-dihydro-1H-inden-2-yl]methanol;dihydrochloride (PubChem CID 22502507) has the molecular formula C25H31Cl2N3O and a molecular weight of 460.45 g/mol. Its IUPAC name is [5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2,3-dihydro-1H-inden-2-yl]methanol;dihydrochloride.

Molecular Properties

Compound Name[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2,3-dihydro-1H-inden-2-yl]methanol;dihydrochloride
PubChem CID22502507
Molecular FormulaC25H31Cl2N3O
Molecular Weight460.45 g/mol
Exact Mass459.18
IUPAC Name[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2,3-dihydro-1H-inden-2-yl]methanol;dihydrochloride
SMILESCCN1CCN(c2nc(-c3ccc4c(c3)CC(CO)C4)cc3ccccc23)CC1.Cl.Cl
InChIInChI=1S/C25H29N3O.2ClH/c1-2-27-9-11-28(12-10-27)25-23-6-4-3-5-20(23)16-24(26-25)21-8-7-19-13-18(17-29)14-22(19)15-21;;/h3-8,15-16,18,29H,2,9-14,17H2,1H3;2*1H
InChIKeyPZQRNWRAGMEOHK-UHFFFAOYSA-N
XLogP4.59
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2,3-dihydro-1H-inden-2-yl]methanol;dihydrochloride?
The IUPAC name of [5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2,3-dihydro-1H-inden-2-yl]methanol;dihydrochloride (CID 22502507) is [5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2,3-dihydro-1H-inden-2-yl]methanol;dihydrochloride.
What is the SMILES notation for [5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2,3-dihydro-1H-inden-2-yl]methanol;dihydrochloride?
The canonical SMILES for [5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2,3-dihydro-1H-inden-2-yl]methanol;dihydrochloride is CCN1CCN(c2nc(-c3ccc4c(c3)CC(CO)C4)cc3ccccc23)CC1.Cl.Cl.
What is the InChIKey of [5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2,3-dihydro-1H-inden-2-yl]methanol;dihydrochloride?
The InChIKey is PZQRNWRAGMEOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O.2ClH/c1-2-27-9-11-28(12-10-27)25-23-6-4-3-5-20(23)16-24(26-25)21-8-7-19-13-18(17-29)14-22(19)15-21;;/h3-8,15-16,18,29H,2,9-14,17H2,1H3;2*1H.
What are the key properties of [5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2,3-dihydro-1H-inden-2-yl]methanol;dihydrochloride?
[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2,3-dihydro-1H-inden-2-yl]methanol;dihydrochloride has a molecular weight of 460.45 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2,3-dihydro-1H-inden-2-yl]methanol;dihydrochloride is sourced from PubChem (CID 22502507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).