4-(3-chloroisoquinolin-6-yl)piperazine-1-carboxylic acid

C14H14ClN3O2 — CID 87799589

IUPAC4-(3-chloroisoquinolin-6-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc3cnc(Cl)cc3c2)CC1
InChIInChI=1S/C14H14ClN3O2/c15-13-8-11-7-12(2-1-10(11)9-16-13)17-3-5-18(6-4-17)14(19)20/h1-2,7-9H,3-6H2,(H,19,20)
InChIKeyPFUVVQLBBSRVPH-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.69
Rot. Bonds1

About 4-(3-chloroisoquinolin-6-yl)piperazine-1-carboxylic acid

4-(3-chloroisoquinolin-6-yl)piperazine-1-carboxylic acid (PubChem CID 87799589) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 4-(3-chloroisoquinolin-6-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloroisoquinolin-6-yl)piperazine-1-carboxylic acid
PubChem CID87799589
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name4-(3-chloroisoquinolin-6-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc3cnc(Cl)cc3c2)CC1
InChIInChI=1S/C14H14ClN3O2/c15-13-8-11-7-12(2-1-10(11)9-16-13)17-3-5-18(6-4-17)14(19)20/h1-2,7-9H,3-6H2,(H,19,20)
InChIKeyPFUVVQLBBSRVPH-UHFFFAOYSA-N
XLogP2.69
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-quinolin-3-ylpiperazine-1-carboxylic acid
CID 69402111
4-(3-carbamoylquinolin-7-yl)piperazine-1-carboxylic acid
CID 90014697
4-(1H-indol-6-yl)piperazine-1-carboxylic acid
CID 66955061
4-[1-tri(propan-2-yl)silylindol-5-yl]piperazine-1-carboxylic acid
CID 22674230
4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid
CID 69368376
4-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]piperazine-1-carboxylic acid
CID 18542397
4-(3-phenylphenyl)piperazine-1-carboxylic acid
CID 69366548
4-[1-(7-chloro-1,6-naphthyridin-2-yl)-1-hydroxyethyl]piperidine-1-carboxylic acid
CID 164580008
4-(6-phenylmethoxyquinolin-3-yl)piperazine-1-carboxylic acid
CID 89443969
4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylic acid
CID 118063077
4-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylic acid
CID 174687269
6-bromo-3-chloroisoquinoline
CID 22607530

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroisoquinolin-6-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(3-chloroisoquinolin-6-yl)piperazine-1-carboxylic acid (CID 87799589) is 4-(3-chloroisoquinolin-6-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(3-chloroisoquinolin-6-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(3-chloroisoquinolin-6-yl)piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ccc3cnc(Cl)cc3c2)CC1.
What is the InChIKey of 4-(3-chloroisoquinolin-6-yl)piperazine-1-carboxylic acid?
The InChIKey is PFUVVQLBBSRVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c15-13-8-11-7-12(2-1-10(11)9-16-13)17-3-5-18(6-4-17)14(19)20/h1-2,7-9H,3-6H2,(H,19,20).
What are the key properties of 4-(3-chloroisoquinolin-6-yl)piperazine-1-carboxylic acid?
4-(3-chloroisoquinolin-6-yl)piperazine-1-carboxylic acid has a molecular weight of 291.74 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroisoquinolin-6-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 87799589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).