5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpiperidin-2-one;formic acid

C19H28N2O5 — CID 154920359

IUPAC5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpiperidin-2-one;formic acid
SMILESCOc1cc2c(cc1OC)CN(CC1CCC(=O)N(C)C1)CC2.O=CO
InChIInChI=1S/C18H26N2O3.CH2O2/c1-19-10-13(4-5-18(19)21)11-20-7-6-14-8-16(22-2)17(23-3)9-15(14)12-20;2-1-3/h8-9,13H,4-7,10-12H2,1-3H3;1H,(H,2,3)
InChIKeyBLBPHFQCCYQDKL-UHFFFAOYSA-N
MW364.44 g/mol
LogP1.63
Rot. Bonds4

About 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpiperidin-2-one;formic acid

5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpiperidin-2-one;formic acid (PubChem CID 154920359) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpiperidin-2-one;formic acid.

Molecular Properties

Compound Name5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpiperidin-2-one;formic acid
PubChem CID154920359
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpiperidin-2-one;formic acid
SMILESCOc1cc2c(cc1OC)CN(CC1CCC(=O)N(C)C1)CC2.O=CO
InChIInChI=1S/C18H26N2O3.CH2O2/c1-19-10-13(4-5-18(19)21)11-20-7-6-14-8-16(22-2)17(23-3)9-15(14)12-20;2-1-3/h8-9,13H,4-7,10-12H2,1-3H3;1H,(H,2,3)
InChIKeyBLBPHFQCCYQDKL-UHFFFAOYSA-N
XLogP1.63
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-ylmethyl)-1-methylpiperidin-2-one
CID 139599312
1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-methyl-1,4-diazepan-5-one
CID 166245005
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]prop-2-en-1-amine
CID 62573756
2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 63028126
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methylbutanal
CID 62276756
6,7-dimethoxy-2-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;dihydrate;trihydrochloride
CID 19804148
6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67100176
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride
CID 142769161
6,7-dimethoxy-2-[(E)-2-methylbut-2-enyl]-3,4-dihydro-1H-isoquinoline
CID 783060
6,7-dimethoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 120663402
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-amine
CID 54942886

Frequently Asked Questions

What is the IUPAC name of 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpiperidin-2-one;formic acid?
The IUPAC name of 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpiperidin-2-one;formic acid (CID 154920359) is 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpiperidin-2-one;formic acid.
What is the SMILES notation for 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpiperidin-2-one;formic acid?
The canonical SMILES for 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpiperidin-2-one;formic acid is COc1cc2c(cc1OC)CN(CC1CCC(=O)N(C)C1)CC2.O=CO.
What is the InChIKey of 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpiperidin-2-one;formic acid?
The InChIKey is BLBPHFQCCYQDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.CH2O2/c1-19-10-13(4-5-18(19)21)11-20-7-6-14-8-16(22-2)17(23-3)9-15(14)12-20;2-1-3/h8-9,13H,4-7,10-12H2,1-3H3;1H,(H,2,3).
What are the key properties of 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpiperidin-2-one;formic acid?
5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpiperidin-2-one;formic acid has a molecular weight of 364.44 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpiperidin-2-one;formic acid is sourced from PubChem (CID 154920359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).