6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline

C18H29NO3 — CID 162476741

IUPAC6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CCCOC(C)(C)C)CC2
InChIInChI=1S/C18H29NO3/c1-18(2,3)22-10-6-8-19-9-7-14-11-16(20-4)17(21-5)12-15(14)13-19/h11-12H,6-10,13H2,1-5H3
InChIKeyBCHFZXQOJGNVKX-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.27
Rot. Bonds6

About 6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline

6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 162476741) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline
PubChem CID162476741
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CCCOC(C)(C)C)CC2
InChIInChI=1S/C18H29NO3/c1-18(2,3)22-10-6-8-19-9-7-14-11-16(20-4)17(21-5)12-15(14)13-19/h11-12H,6-10,13H2,1-5H3
InChIKeyBCHFZXQOJGNVKX-UHFFFAOYSA-N
XLogP3.27
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
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-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;dihydrochloride
CID 23111955
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-1-ol
CID 64791802
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one
CID 106801127
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]butan-1-amine
CID 62573755
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-amine
CID 54942886
7-methoxy-2-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 175409105
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropanenitrile
CID 94283341
2-(7-chloro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 82279846
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-2-amine
CID 79811611
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl-trimethylsilane
CID 10085031

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline (CID 162476741) is 6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(CCCOC(C)(C)C)CC2.
What is the InChIKey of 6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is BCHFZXQOJGNVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-18(2,3)22-10-6-8-19-9-7-14-11-16(20-4)17(21-5)12-15(14)13-19/h11-12H,6-10,13H2,1-5H3.
What are the key properties of 6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 307.43 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 162476741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).