4-(4-hydroxyisoquinoline-3-carbonyl)-3-(2-methylpropyl)piperazin-2-one

C18H21N3O3 — CID 167868714

IUPAC4-(4-hydroxyisoquinoline-3-carbonyl)-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC1C(=O)NCCN1C(=O)c1ncc2ccccc2c1O
InChIInChI=1S/C18H21N3O3/c1-11(2)9-14-17(23)19-7-8-21(14)18(24)15-16(22)13-6-4-3-5-12(13)10-20-15/h3-6,10-11,14,22H,7-9H2,1-2H3,(H,19,23)
InChIKeyCAGCPVGODNJNFV-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.93
Rot. Bonds3

About 4-(4-hydroxyisoquinoline-3-carbonyl)-3-(2-methylpropyl)piperazin-2-one

4-(4-hydroxyisoquinoline-3-carbonyl)-3-(2-methylpropyl)piperazin-2-one (PubChem CID 167868714) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-(4-hydroxyisoquinoline-3-carbonyl)-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name4-(4-hydroxyisoquinoline-3-carbonyl)-3-(2-methylpropyl)piperazin-2-one
PubChem CID167868714
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name4-(4-hydroxyisoquinoline-3-carbonyl)-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC1C(=O)NCCN1C(=O)c1ncc2ccccc2c1O
InChIInChI=1S/C18H21N3O3/c1-11(2)9-14-17(23)19-7-8-21(14)18(24)15-16(22)13-6-4-3-5-12(13)10-20-15/h3-6,10-11,14,22H,7-9H2,1-2H3,(H,19,23)
InChIKeyCAGCPVGODNJNFV-UHFFFAOYSA-N
XLogP1.93
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyisoquinoline-3-carbonyl)-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of 4-(4-hydroxyisoquinoline-3-carbonyl)-3-(2-methylpropyl)piperazin-2-one (CID 167868714) is 4-(4-hydroxyisoquinoline-3-carbonyl)-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for 4-(4-hydroxyisoquinoline-3-carbonyl)-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for 4-(4-hydroxyisoquinoline-3-carbonyl)-3-(2-methylpropyl)piperazin-2-one is CC(C)CC1C(=O)NCCN1C(=O)c1ncc2ccccc2c1O.
What is the InChIKey of 4-(4-hydroxyisoquinoline-3-carbonyl)-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is CAGCPVGODNJNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-11(2)9-14-17(23)19-7-8-21(14)18(24)15-16(22)13-6-4-3-5-12(13)10-20-15/h3-6,10-11,14,22H,7-9H2,1-2H3,(H,19,23).
What are the key properties of 4-(4-hydroxyisoquinoline-3-carbonyl)-3-(2-methylpropyl)piperazin-2-one?
4-(4-hydroxyisoquinoline-3-carbonyl)-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 327.38 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyisoquinoline-3-carbonyl)-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 167868714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).