[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone

C24H29N7O2 — CID 122336718

IUPAC[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone
SMILESO=C(c1nccc2ccccc12)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1
InChIInChI=1S/C24H29N7O2/c32-18-17-28-9-11-29(12-10-28)21-5-6-22(27-26-21)30-13-15-31(16-14-30)24(33)23-20-4-2-1-3-19(20)7-8-25-23/h1-8,32H,9-18H2
InChIKeyYVXMJRAUOFJLLS-UHFFFAOYSA-N
MW447.54 g/mol
LogP1.10
Rot. Bonds5

About [4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone

[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone (PubChem CID 122336718) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is [4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone.

Molecular Properties

Compound Name[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone
PubChem CID122336718
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone
SMILESO=C(c1nccc2ccccc12)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1
InChIInChI=1S/C24H29N7O2/c32-18-17-28-9-11-29(12-10-28)21-5-6-22(27-26-21)30-13-15-31(16-14-30)24(33)23-20-4-2-1-3-19(20)7-8-25-23/h1-8,32H,9-18H2
InChIKeyYVXMJRAUOFJLLS-UHFFFAOYSA-N
XLogP1.10
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone?
The IUPAC name of [4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone (CID 122336718) is [4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone.
What is the SMILES notation for [4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone?
The canonical SMILES for [4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone is O=C(c1nccc2ccccc12)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1.
What is the InChIKey of [4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone?
The InChIKey is YVXMJRAUOFJLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2/c32-18-17-28-9-11-29(12-10-28)21-5-6-22(27-26-21)30-13-15-31(16-14-30)24(33)23-20-4-2-1-3-19(20)7-8-25-23/h1-8,32H,9-18H2.
What are the key properties of [4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone?
[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone has a molecular weight of 447.54 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone is sourced from PubChem (CID 122336718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).