6,7,8-trimethoxy-1-[3-(6,7,8-trimethoxyisoquinolin-1-yl)propyl]isoquinoline;hydrochloride

C27H31ClN2O6 — CID 140534708

IUPAC6,7,8-trimethoxy-1-[3-(6,7,8-trimethoxyisoquinolin-1-yl)propyl]isoquinoline;hydrochloride
SMILESCOc1cc2ccnc(CCCc3nccc4cc(OC)c(OC)c(OC)c34)c2c(OC)c1OC.Cl
InChIInChI=1S/C27H30N2O6.ClH/c1-30-20-14-16-10-12-28-18(22(16)26(34-5)24(20)32-3)8-7-9-19-23-17(11-13-29-19)15-21(31-2)25(33-4)27(23)35-6;/h10-15H,7-9H2,1-6H3;1H
InChIKeyCSRUXARFVHBQPK-UHFFFAOYSA-N
MW515.01 g/mol
LogP5.43
Rot. Bonds10

About 6,7,8-trimethoxy-1-[3-(6,7,8-trimethoxyisoquinolin-1-yl)propyl]isoquinoline;hydrochloride

6,7,8-trimethoxy-1-[3-(6,7,8-trimethoxyisoquinolin-1-yl)propyl]isoquinoline;hydrochloride (PubChem CID 140534708) has the molecular formula C27H31ClN2O6 and a molecular weight of 515.01 g/mol. Its IUPAC name is 6,7,8-trimethoxy-1-[3-(6,7,8-trimethoxyisoquinolin-1-yl)propyl]isoquinoline;hydrochloride.

Molecular Properties

Compound Name6,7,8-trimethoxy-1-[3-(6,7,8-trimethoxyisoquinolin-1-yl)propyl]isoquinoline;hydrochloride
PubChem CID140534708
Molecular FormulaC27H31ClN2O6
Molecular Weight515.01 g/mol
Exact Mass514.19
IUPAC Name6,7,8-trimethoxy-1-[3-(6,7,8-trimethoxyisoquinolin-1-yl)propyl]isoquinoline;hydrochloride
SMILESCOc1cc2ccnc(CCCc3nccc4cc(OC)c(OC)c(OC)c34)c2c(OC)c1OC.Cl
InChIInChI=1S/C27H30N2O6.ClH/c1-30-20-14-16-10-12-28-18(22(16)26(34-5)24(20)32-3)8-7-9-19-23-17(11-13-29-19)15-21(31-2)25(33-4)27(23)35-6;/h10-15H,7-9H2,1-6H3;1H
InChIKeyCSRUXARFVHBQPK-UHFFFAOYSA-N
XLogP5.43
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.01
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6,7,8-trimethoxy-1-[3-(6,7,8-trimethoxyisoquinolin-1-yl)propyl]isoquinoline;hydrochloride?
The IUPAC name of 6,7,8-trimethoxy-1-[3-(6,7,8-trimethoxyisoquinolin-1-yl)propyl]isoquinoline;hydrochloride (CID 140534708) is 6,7,8-trimethoxy-1-[3-(6,7,8-trimethoxyisoquinolin-1-yl)propyl]isoquinoline;hydrochloride.
What is the SMILES notation for 6,7,8-trimethoxy-1-[3-(6,7,8-trimethoxyisoquinolin-1-yl)propyl]isoquinoline;hydrochloride?
The canonical SMILES for 6,7,8-trimethoxy-1-[3-(6,7,8-trimethoxyisoquinolin-1-yl)propyl]isoquinoline;hydrochloride is COc1cc2ccnc(CCCc3nccc4cc(OC)c(OC)c(OC)c34)c2c(OC)c1OC.Cl.
What is the InChIKey of 6,7,8-trimethoxy-1-[3-(6,7,8-trimethoxyisoquinolin-1-yl)propyl]isoquinoline;hydrochloride?
The InChIKey is CSRUXARFVHBQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6.ClH/c1-30-20-14-16-10-12-28-18(22(16)26(34-5)24(20)32-3)8-7-9-19-23-17(11-13-29-19)15-21(31-2)25(33-4)27(23)35-6;/h10-15H,7-9H2,1-6H3;1H.
What are the key properties of 6,7,8-trimethoxy-1-[3-(6,7,8-trimethoxyisoquinolin-1-yl)propyl]isoquinoline;hydrochloride?
6,7,8-trimethoxy-1-[3-(6,7,8-trimethoxyisoquinolin-1-yl)propyl]isoquinoline;hydrochloride has a molecular weight of 515.01 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trimethoxy-1-[3-(6,7,8-trimethoxyisoquinolin-1-yl)propyl]isoquinoline;hydrochloride is sourced from PubChem (CID 140534708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).