6,7-dimethoxy-1-(3-methylpiperazin-1-yl)isoquinoline

C16H21N3O2 — CID 106536890

IUPAC6,7-dimethoxy-1-(3-methylpiperazin-1-yl)isoquinoline
SMILESCOc1cc2ccnc(N3CCNC(C)C3)c2cc1OC
InChIInChI=1S/C16H21N3O2/c1-11-10-19(7-6-17-11)16-13-9-15(21-3)14(20-2)8-12(13)4-5-18-16/h4-5,8-9,11,17H,6-7,10H2,1-3H3
InChIKeyHBPBIYULEHCQDV-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.05
Rot. Bonds3

About 6,7-dimethoxy-1-(3-methylpiperazin-1-yl)isoquinoline

6,7-dimethoxy-1-(3-methylpiperazin-1-yl)isoquinoline (PubChem CID 106536890) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 6,7-dimethoxy-1-(3-methylpiperazin-1-yl)isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-1-(3-methylpiperazin-1-yl)isoquinoline
PubChem CID106536890
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name6,7-dimethoxy-1-(3-methylpiperazin-1-yl)isoquinoline
SMILESCOc1cc2ccnc(N3CCNC(C)C3)c2cc1OC
InChIInChI=1S/C16H21N3O2/c1-11-10-19(7-6-17-11)16-13-9-15(21-3)14(20-2)8-12(13)4-5-18-16/h4-5,8-9,11,17H,6-7,10H2,1-3H3
InChIKeyHBPBIYULEHCQDV-UHFFFAOYSA-N
XLogP2.05
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-(3-methylpiperazin-1-yl)isoquinoline?
The IUPAC name of 6,7-dimethoxy-1-(3-methylpiperazin-1-yl)isoquinoline (CID 106536890) is 6,7-dimethoxy-1-(3-methylpiperazin-1-yl)isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-1-(3-methylpiperazin-1-yl)isoquinoline?
The canonical SMILES for 6,7-dimethoxy-1-(3-methylpiperazin-1-yl)isoquinoline is COc1cc2ccnc(N3CCNC(C)C3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-1-(3-methylpiperazin-1-yl)isoquinoline?
The InChIKey is HBPBIYULEHCQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-10-19(7-6-17-11)16-13-9-15(21-3)14(20-2)8-12(13)4-5-18-16/h4-5,8-9,11,17H,6-7,10H2,1-3H3.
What are the key properties of 6,7-dimethoxy-1-(3-methylpiperazin-1-yl)isoquinoline?
6,7-dimethoxy-1-(3-methylpiperazin-1-yl)isoquinoline has a molecular weight of 287.36 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-(3-methylpiperazin-1-yl)isoquinoline is sourced from PubChem (CID 106536890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).