8-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylmethoxyoctanamide

C27H38N2O4 — CID 86591426

IUPAC8-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylmethoxyoctanamide
SMILESCOc1cc2c(cc1OC)CN(CCCCCCCC(=O)NOCc1ccccc1)C(C)C2
InChIInChI=1S/C27H38N2O4/c1-21-16-23-17-25(31-2)26(32-3)18-24(23)19-29(21)15-11-6-4-5-10-14-27(30)28-33-20-22-12-8-7-9-13-22/h7-9,12-13,17-18,21H,4-6,10-11,14-16,19-20H2,1-3H3,(H,28,30)
InChIKeyANCTYVQSMJOSGQ-UHFFFAOYSA-N
MW454.61 g/mol
LogP5.04
Rot. Bonds13

About 8-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylmethoxyoctanamide

8-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylmethoxyoctanamide (PubChem CID 86591426) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is 8-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylmethoxyoctanamide.

Molecular Properties

Compound Name8-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylmethoxyoctanamide
PubChem CID86591426
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name8-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylmethoxyoctanamide
SMILESCOc1cc2c(cc1OC)CN(CCCCCCCC(=O)NOCc1ccccc1)C(C)C2
InChIInChI=1S/C27H38N2O4/c1-21-16-23-17-25(31-2)26(32-3)18-24(23)19-29(21)15-11-6-4-5-10-14-27(30)28-33-20-22-12-8-7-9-13-22/h7-9,12-13,17-18,21H,4-6,10-11,14-16,19-20H2,1-3H3,(H,28,30)
InChIKeyANCTYVQSMJOSGQ-UHFFFAOYSA-N
XLogP5.04
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,3-diphenylpropyl)propanamide
CID 69383178
7-oxo-7-(phenylmethoxyamino)heptanoic acid
CID 57439168
2-benzyl-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 70688134
N-phenylmethoxyhexanamide
CID 60717350
7-amino-N-phenylmethoxyheptanamide
CID 59535540
[6-oxo-6-(phenylmethoxyamino)hexyl]azanium
CID 59535547
[7-oxo-7-(phenylmethoxyamino)heptyl]azanium
CID 59535539
(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70814980
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
8-amino-N-phenylmethoxyoctanamide;ethane;ethene
CID 143768165
6-(3-oxo-6-phenyl-1H-isoindol-2-yl)-N-phenylmethoxyhexanamide
CID 87108947
6-[6-(3,5-dimethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide
CID 87109609

Frequently Asked Questions

What is the IUPAC name of 8-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylmethoxyoctanamide?
The IUPAC name of 8-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylmethoxyoctanamide (CID 86591426) is 8-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylmethoxyoctanamide.
What is the SMILES notation for 8-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylmethoxyoctanamide?
The canonical SMILES for 8-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylmethoxyoctanamide is COc1cc2c(cc1OC)CN(CCCCCCCC(=O)NOCc1ccccc1)C(C)C2.
What is the InChIKey of 8-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylmethoxyoctanamide?
The InChIKey is ANCTYVQSMJOSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-21-16-23-17-25(31-2)26(32-3)18-24(23)19-29(21)15-11-6-4-5-10-14-27(30)28-33-20-22-12-8-7-9-13-22/h7-9,12-13,17-18,21H,4-6,10-11,14-16,19-20H2,1-3H3,(H,28,30).
What are the key properties of 8-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylmethoxyoctanamide?
8-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylmethoxyoctanamide has a molecular weight of 454.61 g/mol, XLogP of 5.04, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylmethoxyoctanamide is sourced from PubChem (CID 86591426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).