[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]carbamic acid

C18H22N4O2 — CID 121415420

IUPAC[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]carbamic acid
SMILESO=C(O)NC1CC(N2CCN(c3nccc4ccccc34)CC2)C1
InChIInChI=1S/C18H22N4O2/c23-18(24)20-14-11-15(12-14)21-7-9-22(10-8-21)17-16-4-2-1-3-13(16)5-6-19-17/h1-6,14-15,20H,7-12H2,(H,23,24)
InChIKeyIIUZBKQENYUNNB-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.16
Rot. Bonds3

About [3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]carbamic acid

[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]carbamic acid (PubChem CID 121415420) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]carbamic acid
PubChem CID121415420
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]carbamic acid
SMILESO=C(O)NC1CC(N2CCN(c3nccc4ccccc34)CC2)C1
InChIInChI=1S/C18H22N4O2/c23-18(24)20-14-11-15(12-14)21-7-9-22(10-8-21)17-16-4-2-1-3-13(16)5-6-19-17/h1-6,14-15,20H,7-12H2,(H,23,24)
InChIKeyIIUZBKQENYUNNB-UHFFFAOYSA-N
XLogP2.16
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one;hydrochloride
CID 121415478
propyl N-(1-isoquinolin-1-ylpiperidin-4-yl)carbamate
CID 174501315
1-(4-methylpiperazin-1-yl)isoquinoline
CID 4687476
1-[(6S)-6-hydroxy-4-isoquinolin-1-yl-1,4-diazepan-1-yl]ethanone
CID 97133893
2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide
CID 24831481
2-(1-isoquinolin-1-ylpiperidin-4-yl)ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid
CID 67136222
4-isoquinolin-1-ylthiomorpholine
CID 171328602
N-[(4-fluoro-1-isoquinolin-1-ylpiperidin-4-yl)methyl]acetamide
CID 165433026
1-isoquinolin-1-yl-N-(oxan-4-yl)piperidine-3-carboxamide
CID 165431884
1-isoquinolin-1-yl-3-methylpiperidine-2-carboxylic acid
CID 107070279
2-(1-isoquinolin-1-ylpiperidin-4-yl)oxyethanol
CID 82691067
1-amino-3-(4-isoquinolin-1-ylpiperazin-1-yl)propan-2-ol
CID 121415522

Frequently Asked Questions

What is the IUPAC name of [3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]carbamic acid?
The IUPAC name of [3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]carbamic acid (CID 121415420) is [3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]carbamic acid.
What is the SMILES notation for [3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]carbamic acid?
The canonical SMILES for [3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]carbamic acid is O=C(O)NC1CC(N2CCN(c3nccc4ccccc34)CC2)C1.
What is the InChIKey of [3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]carbamic acid?
The InChIKey is IIUZBKQENYUNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c23-18(24)20-14-11-15(12-14)21-7-9-22(10-8-21)17-16-4-2-1-3-13(16)5-6-19-17/h1-6,14-15,20H,7-12H2,(H,23,24).
What are the key properties of [3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]carbamic acid?
[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]carbamic acid has a molecular weight of 326.40 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]carbamic acid is sourced from PubChem (CID 121415420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).