6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one

C26H34N2O5 — CID 11113193

IUPAC6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(OCCCN2CCCC(N3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1
InChIInChI=1S/C26H34N2O5/c1-30-21-7-9-22(10-8-21)33-15-5-13-27-12-4-6-20(18-27)28-14-11-19-16-24(31-2)25(32-3)17-23(19)26(28)29/h7-10,16-17,20H,4-6,11-15,18H2,1-3H3
InChIKeyWHYMKNOBMLCARB-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.64
Rot. Bonds9

About 6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one

6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 11113193) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID11113193
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(OCCCN2CCCC(N3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1
InChIInChI=1S/C26H34N2O5/c1-30-21-7-9-22(10-8-21)33-15-5-13-27-12-4-6-20(18-27)28-14-11-19-16-24(31-2)25(32-3)17-23(19)26(28)29/h7-10,16-17,20H,4-6,11-15,18H2,1-3H3
InChIKeyWHYMKNOBMLCARB-UHFFFAOYSA-N
XLogP3.64
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one (CID 11113193) is 6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one is COc1ccc(OCCCN2CCCC(N3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1.
What is the InChIKey of 6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is WHYMKNOBMLCARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-30-21-7-9-22(10-8-21)33-15-5-13-27-12-4-6-20(18-27)28-14-11-19-16-24(31-2)25(32-3)17-23(19)26(28)29/h7-10,16-17,20H,4-6,11-15,18H2,1-3H3.
What are the key properties of 6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one?
6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 454.57 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 11113193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).