6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxohexanamide

C27H36N2O6 — CID 10435447

IUPAC6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxohexanamide
SMILESCOc1ccc(CCNC(=O)CCCCC(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1OC
InChIInChI=1S/C27H36N2O6/c1-32-22-10-9-19(15-23(22)33-2)11-13-28-26(30)7-5-6-8-27(31)29-14-12-20-16-24(34-3)25(35-4)17-21(20)18-29/h9-10,15-17H,5-8,11-14,18H2,1-4H3,(H,28,30)
InChIKeyRIBGMILPPGFZAV-UHFFFAOYSA-N
MW484.59 g/mol
LogP3.53
Rot. Bonds12

About 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxohexanamide

6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxohexanamide (PubChem CID 10435447) has the molecular formula C27H36N2O6 and a molecular weight of 484.59 g/mol. Its IUPAC name is 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxohexanamide.

Molecular Properties

Compound Name6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxohexanamide
PubChem CID10435447
Molecular FormulaC27H36N2O6
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC Name6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxohexanamide
SMILESCOc1ccc(CCNC(=O)CCCCC(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1OC
InChIInChI=1S/C27H36N2O6/c1-32-22-10-9-19(15-23(22)33-2)11-13-28-26(30)7-5-6-8-27(31)29-14-12-20-16-24(34-3)25(35-4)17-21(20)18-29/h9-10,15-17H,5-8,11-14,18H2,1-4H3,(H,28,30)
InChIKeyRIBGMILPPGFZAV-UHFFFAOYSA-N
XLogP3.53
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]acetamide
CID 119321444
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
5-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopentanamide
CID 10437442
N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108941425
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
N'-[2-(3,4-dichlorophenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanediamide
CID 19860206
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
CID 38446915
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
N-[2-(3,4-dimethoxyphenyl)ethyl]nona-6,8-diynamide
CID 169319919
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one
CID 109031180
4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxobutanamide
CID 32735771

Frequently Asked Questions

What is the IUPAC name of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxohexanamide?
The IUPAC name of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxohexanamide (CID 10435447) is 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxohexanamide.
What is the SMILES notation for 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxohexanamide?
The canonical SMILES for 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxohexanamide is COc1ccc(CCNC(=O)CCCCC(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1OC.
What is the InChIKey of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxohexanamide?
The InChIKey is RIBGMILPPGFZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O6/c1-32-22-10-9-19(15-23(22)33-2)11-13-28-26(30)7-5-6-8-27(31)29-14-12-20-16-24(34-3)25(35-4)17-21(20)18-29/h9-10,15-17H,5-8,11-14,18H2,1-4H3,(H,28,30).
What are the key properties of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxohexanamide?
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxohexanamide has a molecular weight of 484.59 g/mol, XLogP of 3.53, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxohexanamide is sourced from PubChem (CID 10435447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).