6,7-diethoxy-3-(4-methylpiperazin-1-yl)isoquinoline

C18H25N3O2 — CID 945660

IUPAC6,7-diethoxy-3-(4-methylpiperazin-1-yl)isoquinoline
SMILESCCOc1cc2cnc(N3CCN(C)CC3)cc2cc1OCC
InChIInChI=1S/C18H25N3O2/c1-4-22-16-10-14-12-18(21-8-6-20(3)7-9-21)19-13-15(14)11-17(16)23-5-2/h10-13H,4-9H2,1-3H3
InChIKeyNSUDBXNVPYJFKP-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.78
Rot. Bonds5

About 6,7-diethoxy-3-(4-methylpiperazin-1-yl)isoquinoline

6,7-diethoxy-3-(4-methylpiperazin-1-yl)isoquinoline (PubChem CID 945660) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 6,7-diethoxy-3-(4-methylpiperazin-1-yl)isoquinoline.

Molecular Properties

Compound Name6,7-diethoxy-3-(4-methylpiperazin-1-yl)isoquinoline
PubChem CID945660
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name6,7-diethoxy-3-(4-methylpiperazin-1-yl)isoquinoline
SMILESCCOc1cc2cnc(N3CCN(C)CC3)cc2cc1OCC
InChIInChI=1S/C18H25N3O2/c1-4-22-16-10-14-12-18(21-8-6-20(3)7-9-21)19-13-15(14)11-17(16)23-5-2/h10-13H,4-9H2,1-3H3
InChIKeyNSUDBXNVPYJFKP-UHFFFAOYSA-N
XLogP2.78
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-3-(4-methylpiperazin-1-yl)isoquinoline?
The IUPAC name of 6,7-diethoxy-3-(4-methylpiperazin-1-yl)isoquinoline (CID 945660) is 6,7-diethoxy-3-(4-methylpiperazin-1-yl)isoquinoline.
What is the SMILES notation for 6,7-diethoxy-3-(4-methylpiperazin-1-yl)isoquinoline?
The canonical SMILES for 6,7-diethoxy-3-(4-methylpiperazin-1-yl)isoquinoline is CCOc1cc2cnc(N3CCN(C)CC3)cc2cc1OCC.
What is the InChIKey of 6,7-diethoxy-3-(4-methylpiperazin-1-yl)isoquinoline?
The InChIKey is NSUDBXNVPYJFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-4-22-16-10-14-12-18(21-8-6-20(3)7-9-21)19-13-15(14)11-17(16)23-5-2/h10-13H,4-9H2,1-3H3.
What are the key properties of 6,7-diethoxy-3-(4-methylpiperazin-1-yl)isoquinoline?
6,7-diethoxy-3-(4-methylpiperazin-1-yl)isoquinoline has a molecular weight of 315.42 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-3-(4-methylpiperazin-1-yl)isoquinoline is sourced from PubChem (CID 945660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).