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

C27H36N2O5 — CID 19803774

IUPAC6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3-methyl-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(OCCCN2CCCC(N3C(=O)c4cc(OC)c(OC)cc4CC3C)C2)cc1
InChIInChI=1S/C27H36N2O5/c1-19-15-20-16-25(32-3)26(33-4)17-24(20)27(30)29(19)21-7-5-12-28(18-21)13-6-14-34-23-10-8-22(31-2)9-11-23/h8-11,16-17,19,21H,5-7,12-15,18H2,1-4H3
InChIKeyYZGIJPYQMSUAJH-UHFFFAOYSA-N
MW468.59 g/mol
LogP4.03
Rot. Bonds9

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

6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 19803774) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID19803774
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3-methyl-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(OCCCN2CCCC(N3C(=O)c4cc(OC)c(OC)cc4CC3C)C2)cc1
InChIInChI=1S/C27H36N2O5/c1-19-15-20-16-25(32-3)26(33-4)17-24(20)27(30)29(19)21-7-5-12-28(18-21)13-6-14-34-23-10-8-22(31-2)9-11-23/h8-11,16-17,19,21H,5-7,12-15,18H2,1-4H3
InChIKeyYZGIJPYQMSUAJH-UHFFFAOYSA-N
XLogP4.03
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.03
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-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3-methyl-3,4-dihydroisoquinolin-1-one (CID 19803774) is 6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3-methyl-3,4-dihydroisoquinolin-1-one is COc1ccc(OCCCN2CCCC(N3C(=O)c4cc(OC)c(OC)cc4CC3C)C2)cc1.
What is the InChIKey of 6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is YZGIJPYQMSUAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-19-15-20-16-25(32-3)26(33-4)17-24(20)27(30)29(19)21-7-5-12-28(18-21)13-6-14-34-23-10-8-22(31-2)9-11-23/h8-11,16-17,19,21H,5-7,12-15,18H2,1-4H3.
What are the key properties of 6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3-methyl-3,4-dihydroisoquinolin-1-one?
6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 468.59 g/mol, XLogP of 4.03, 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-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 19803774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).