2-methylpropyl 4-(isoquinoline-1-carbonyl)piperazine-1-carboxylate

C19H23N3O3 — CID 51130465

IUPAC2-methylpropyl 4-(isoquinoline-1-carbonyl)piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(C(=O)c2nccc3ccccc23)CC1
InChIInChI=1S/C19H23N3O3/c1-14(2)13-25-19(24)22-11-9-21(10-12-22)18(23)17-16-6-4-3-5-15(16)7-8-20-17/h3-8,14H,9-13H2,1-2H3
InChIKeyZFCVUPFXISEHQI-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.79
Rot. Bonds3

About 2-methylpropyl 4-(isoquinoline-1-carbonyl)piperazine-1-carboxylate

2-methylpropyl 4-(isoquinoline-1-carbonyl)piperazine-1-carboxylate (PubChem CID 51130465) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-methylpropyl 4-(isoquinoline-1-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(isoquinoline-1-carbonyl)piperazine-1-carboxylate
PubChem CID51130465
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name2-methylpropyl 4-(isoquinoline-1-carbonyl)piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(C(=O)c2nccc3ccccc23)CC1
InChIInChI=1S/C19H23N3O3/c1-14(2)13-25-19(24)22-11-9-21(10-12-22)18(23)17-16-6-4-3-5-15(16)7-8-20-17/h3-8,14H,9-13H2,1-2H3
InChIKeyZFCVUPFXISEHQI-UHFFFAOYSA-N
XLogP2.79
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methylpropyl 4-(isoquinoline-1-carbonyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropyl 4-(2-iodobenzoyl)piperazine-1-carboxylate
CID 55978583
2-methylpropyl 4-(2-bromobenzoyl)piperazine-1-carboxylate
CID 108567870
2-methylpropyl 4-(4-phenylbenzoyl)piperazine-1-carboxylate
CID 108567740
2-methylpropyl 4-(pyrazine-2-carbonyl)piperazine-1-carboxylate
CID 108569986
2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]acetonitrile
CID 63336720
ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone
CID 145399194
2-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]propanoic acid
CID 116680853
1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 6733703
(3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone
CID 106671738
isoquinolin-1-yl-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53193628
1-(azepan-1-yl)-2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethanone
CID 60602385
2-methylpropyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 60619016

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(isoquinoline-1-carbonyl)piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-(isoquinoline-1-carbonyl)piperazine-1-carboxylate (CID 51130465) is 2-methylpropyl 4-(isoquinoline-1-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(isoquinoline-1-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(isoquinoline-1-carbonyl)piperazine-1-carboxylate is CC(C)COC(=O)N1CCN(C(=O)c2nccc3ccccc23)CC1.
What is the InChIKey of 2-methylpropyl 4-(isoquinoline-1-carbonyl)piperazine-1-carboxylate?
The InChIKey is ZFCVUPFXISEHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-14(2)13-25-19(24)22-11-9-21(10-12-22)18(23)17-16-6-4-3-5-15(16)7-8-20-17/h3-8,14H,9-13H2,1-2H3.
What are the key properties of 2-methylpropyl 4-(isoquinoline-1-carbonyl)piperazine-1-carboxylate?
2-methylpropyl 4-(isoquinoline-1-carbonyl)piperazine-1-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(isoquinoline-1-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 51130465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).