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

C32H38N2O5 — CID 10864385

IUPAC6,7-dimethoxy-2-[1-[3-(4-phenylmethoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc(OCc4ccccc4)cc3)C1)CC2
InChIInChI=1S/C32H38N2O5/c1-36-30-20-25-15-18-34(32(35)29(25)21-31(30)37-2)26-10-6-16-33(22-26)17-7-19-38-27-11-13-28(14-12-27)39-23-24-8-4-3-5-9-24/h3-5,8-9,11-14,20-21,26H,6-7,10,15-19,22-23H2,1-2H3
InChIKeyROZKUPMORBJMBK-UHFFFAOYSA-N
MW530.67 g/mol
LogP5.21
Rot. Bonds11

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

6,7-dimethoxy-2-[1-[3-(4-phenylmethoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 10864385) has the molecular formula C32H38N2O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[1-[3-(4-phenylmethoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-[1-[3-(4-phenylmethoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID10864385
Molecular FormulaC32H38N2O5
Molecular Weight530.67 g/mol
Exact Mass530.28
IUPAC Name6,7-dimethoxy-2-[1-[3-(4-phenylmethoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc(OCc4ccccc4)cc3)C1)CC2
InChIInChI=1S/C32H38N2O5/c1-36-30-20-25-15-18-34(32(35)29(25)21-31(30)37-2)26-10-6-16-33(22-26)17-7-19-38-27-11-13-28(14-12-27)39-23-24-8-4-3-5-9-24/h3-5,8-9,11-14,20-21,26H,6-7,10,15-19,22-23H2,1-2H3
InChIKeyROZKUPMORBJMBK-UHFFFAOYSA-N
XLogP5.21
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 55.21
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-phenylmethoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6,7-dimethoxy-2-[1-[3-(4-phenylmethoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one (CID 10864385) is 6,7-dimethoxy-2-[1-[3-(4-phenylmethoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6,7-dimethoxy-2-[1-[3-(4-phenylmethoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6,7-dimethoxy-2-[1-[3-(4-phenylmethoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one is COc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc(OCc4ccccc4)cc3)C1)CC2.
What is the InChIKey of 6,7-dimethoxy-2-[1-[3-(4-phenylmethoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is ROZKUPMORBJMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O5/c1-36-30-20-25-15-18-34(32(35)29(25)21-31(30)37-2)26-10-6-16-33(22-26)17-7-19-38-27-11-13-28(14-12-27)39-23-24-8-4-3-5-9-24/h3-5,8-9,11-14,20-21,26H,6-7,10,15-19,22-23H2,1-2H3.
What are the key properties of 6,7-dimethoxy-2-[1-[3-(4-phenylmethoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one?
6,7-dimethoxy-2-[1-[3-(4-phenylmethoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 530.67 g/mol, XLogP of 5.21, 11 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-phenylmethoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 10864385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).