1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-2-(6-pyridazin-3-ylisoquinolin-3-yl)ethanone

C27H31N5O2 — CID 147027857

IUPAC1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-2-(6-pyridazin-3-ylisoquinolin-3-yl)ethanone
SMILESCN1CCN(C(=O)C2CCC(C(=O)Cc3cc4cc(-c5cccnn5)ccc4cn3)CC2)CC1
InChIInChI=1S/C27H31N5O2/c1-31-11-13-32(14-12-31)27(34)20-6-4-19(5-7-20)26(33)17-24-16-23-15-21(8-9-22(23)18-28-24)25-3-2-10-29-30-25/h2-3,8-10,15-16,18-20H,4-7,11-14,17H2,1H3
InChIKeyAWZSSVJCGCPTLM-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.38
Rot. Bonds5

About 1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-2-(6-pyridazin-3-ylisoquinolin-3-yl)ethanone

1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-2-(6-pyridazin-3-ylisoquinolin-3-yl)ethanone (PubChem CID 147027857) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-2-(6-pyridazin-3-ylisoquinolin-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-2-(6-pyridazin-3-ylisoquinolin-3-yl)ethanone
PubChem CID147027857
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-2-(6-pyridazin-3-ylisoquinolin-3-yl)ethanone
SMILESCN1CCN(C(=O)C2CCC(C(=O)Cc3cc4cc(-c5cccnn5)ccc4cn3)CC2)CC1
InChIInChI=1S/C27H31N5O2/c1-31-11-13-32(14-12-31)27(34)20-6-4-19(5-7-20)26(33)17-24-16-23-15-21(8-9-22(23)18-28-24)25-3-2-10-29-30-25/h2-3,8-10,15-16,18-20H,4-7,11-14,17H2,1H3
InChIKeyAWZSSVJCGCPTLM-UHFFFAOYSA-N
XLogP3.38
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-2-(6-pyridazin-3-ylisoquinolin-3-yl)ethanone?
The IUPAC name of 1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-2-(6-pyridazin-3-ylisoquinolin-3-yl)ethanone (CID 147027857) is 1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-2-(6-pyridazin-3-ylisoquinolin-3-yl)ethanone.
What is the SMILES notation for 1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-2-(6-pyridazin-3-ylisoquinolin-3-yl)ethanone?
The canonical SMILES for 1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-2-(6-pyridazin-3-ylisoquinolin-3-yl)ethanone is CN1CCN(C(=O)C2CCC(C(=O)Cc3cc4cc(-c5cccnn5)ccc4cn3)CC2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-2-(6-pyridazin-3-ylisoquinolin-3-yl)ethanone?
The InChIKey is AWZSSVJCGCPTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-31-11-13-32(14-12-31)27(34)20-6-4-19(5-7-20)26(33)17-24-16-23-15-21(8-9-22(23)18-28-24)25-3-2-10-29-30-25/h2-3,8-10,15-16,18-20H,4-7,11-14,17H2,1H3.
What are the key properties of 1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-2-(6-pyridazin-3-ylisoquinolin-3-yl)ethanone?
1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-2-(6-pyridazin-3-ylisoquinolin-3-yl)ethanone has a molecular weight of 457.58 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-2-(6-pyridazin-3-ylisoquinolin-3-yl)ethanone is sourced from PubChem (CID 147027857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).