6,7-dimethoxy-N-(2-methoxyethyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C18H28N2O4 — CID 110307986

IUPAC6,7-dimethoxy-N-(2-methoxyethyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOCCNC(=O)N1CCc2cc(OC)c(OC)cc2C1C(C)C
InChIInChI=1S/C18H28N2O4/c1-12(2)17-14-11-16(24-5)15(23-4)10-13(14)6-8-20(17)18(21)19-7-9-22-3/h10-12,17H,6-9H2,1-5H3,(H,19,21)
InChIKeyNCKIHSOJZKFJHD-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.62
Rot. Bonds6

About 6,7-dimethoxy-N-(2-methoxyethyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide

6,7-dimethoxy-N-(2-methoxyethyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 110307986) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 6,7-dimethoxy-N-(2-methoxyethyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name6,7-dimethoxy-N-(2-methoxyethyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID110307986
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name6,7-dimethoxy-N-(2-methoxyethyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOCCNC(=O)N1CCc2cc(OC)c(OC)cc2C1C(C)C
InChIInChI=1S/C18H28N2O4/c1-12(2)17-14-11-16(24-5)15(23-4)10-13(14)6-8-20(17)18(21)19-7-9-22-3/h10-12,17H,6-9H2,1-5H3,(H,19,21)
InChIKeyNCKIHSOJZKFJHD-UHFFFAOYSA-N
XLogP2.62
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxy-N-phenyl-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110289330
1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylbutan-1-one
CID 46095774
3-amino-1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 143572515
1-(1-aminopropyl)-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42825188
(3R)-1-[(1S)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one
CID 92756844
1-[1-(cyclopentanecarbonylamino)propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42827010
1-[1-[(2-chlorobenzoyl)amino]propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42827007
(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluorophenyl)methanone
CID 110289323
[(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methoxyphenyl)methanone
CID 92760405
(1R)-6,7-dimethoxy-1-[[(4-methoxybenzoyl)amino]methyl]-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148368
6,7-dimethoxy-1-phenyl-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599232
(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone
CID 53494514

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N-(2-methoxyethyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 6,7-dimethoxy-N-(2-methoxyethyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 110307986) is 6,7-dimethoxy-N-(2-methoxyethyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 6,7-dimethoxy-N-(2-methoxyethyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 6,7-dimethoxy-N-(2-methoxyethyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide is COCCNC(=O)N1CCc2cc(OC)c(OC)cc2C1C(C)C.
What is the InChIKey of 6,7-dimethoxy-N-(2-methoxyethyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is NCKIHSOJZKFJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-12(2)17-14-11-16(24-5)15(23-4)10-13(14)6-8-20(17)18(21)19-7-9-22-3/h10-12,17H,6-9H2,1-5H3,(H,19,21).
What are the key properties of 6,7-dimethoxy-N-(2-methoxyethyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
6,7-dimethoxy-N-(2-methoxyethyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 336.43 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N-(2-methoxyethyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 110307986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).