1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline

C15H18ClN3O — CID 71742713

IUPAC1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline
SMILESCOc1ccc2c(Cl)ncc(N3CCN(C)CC3)c2c1
InChIInChI=1S/C15H18ClN3O/c1-18-5-7-19(8-6-18)14-10-17-15(16)12-4-3-11(20-2)9-13(12)14/h3-4,9-10H,5-8H2,1-2H3
InChIKeyNXZLJRYWECIKDE-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.65
Rot. Bonds2

About 1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline

1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline (PubChem CID 71742713) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline.

Molecular Properties

Compound Name1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline
PubChem CID71742713
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline
SMILESCOc1ccc2c(Cl)ncc(N3CCN(C)CC3)c2c1
InChIInChI=1S/C15H18ClN3O/c1-18-5-7-19(8-6-18)14-10-17-15(16)12-4-3-11(20-2)9-13(12)14/h3-4,9-10H,5-8H2,1-2H3
InChIKeyNXZLJRYWECIKDE-UHFFFAOYSA-N
XLogP2.65
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline?
The IUPAC name of 1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline (CID 71742713) is 1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline.
What is the SMILES notation for 1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline?
The canonical SMILES for 1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline is COc1ccc2c(Cl)ncc(N3CCN(C)CC3)c2c1.
What is the InChIKey of 1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline?
The InChIKey is NXZLJRYWECIKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-18-5-7-19(8-6-18)14-10-17-15(16)12-4-3-11(20-2)9-13(12)14/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline?
1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline has a molecular weight of 291.78 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline is sourced from PubChem (CID 71742713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).