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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Related Compounds

(3R)-4-(2-cyclopropylpyrimidine-5-carbonyl)-3-(2-methylpropyl)piperazin-2-one
CID 125144591
4-(3,4-dichloro-2-hydroxybenzoyl)-3-(2-methylpropyl)piperazin-2-one
CID 136534377
4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(2-methylpropyl)piperazin-2-one
CID 131960398
4-(2-tert-butyl-1,3-thiazole-5-carbonyl)-3-(2-methylpropyl)piperazin-2-one
CID 138997378
bis(4-[(2S)-2-amino-3-phenylpropanoyl]-3-(2-methylpropyl)-1,4-diazepan-2-one);hydrate
CID 70477417
4-(5-tert-butyl-1,2-oxazole-3-carbonyl)-3-(2-methylpropyl)piperazin-2-one
CID 146124789
4-(2,2-difluorocyclopropanecarbonyl)-3-(2-methylpropyl)piperazin-2-one
CID 122151737
(3S)-4-(1-methylimidazole-4-carbonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one
CID 164635145
4-[6-(benzimidazol-1-yl)pyridine-3-carbonyl]-3-(2-methylpropyl)-1,4-diazepan-2-one
CID 155947482
(2S)-N-[3-(dimethylamino)-2-methylphenyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
CID 99826136
2-(3-oxo-1-quinazolin-2-ylpiperazin-2-yl)acetic acid
CID 114788579
(3R)-3-benzyl-4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)piperazin-2-one
CID 29084883

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).