7-ethoxy-3-methyl-6-(piperidin-1-ylmethyl)-2-propyl-3,4-dihydro-1H-isoquinoline

C21H34N2O — CID 112721505

IUPAC7-ethoxy-3-methyl-6-(piperidin-1-ylmethyl)-2-propyl-3,4-dihydro-1H-isoquinoline
SMILESCCCN1Cc2cc(OCC)c(CN3CCCCC3)cc2CC1C
InChIInChI=1S/C21H34N2O/c1-4-9-23-16-19-14-21(24-5-2)20(13-18(19)12-17(23)3)15-22-10-7-6-8-11-22/h13-14,17H,4-12,15-16H2,1-3H3
InChIKeyBHSFCMBYVACEPW-UHFFFAOYSA-N
MW330.52 g/mol
LogP4.23
Rot. Bonds6

About 7-ethoxy-3-methyl-6-(piperidin-1-ylmethyl)-2-propyl-3,4-dihydro-1H-isoquinoline

7-ethoxy-3-methyl-6-(piperidin-1-ylmethyl)-2-propyl-3,4-dihydro-1H-isoquinoline (PubChem CID 112721505) has the molecular formula C21H34N2O and a molecular weight of 330.52 g/mol. Its IUPAC name is 7-ethoxy-3-methyl-6-(piperidin-1-ylmethyl)-2-propyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-ethoxy-3-methyl-6-(piperidin-1-ylmethyl)-2-propyl-3,4-dihydro-1H-isoquinoline
PubChem CID112721505
Molecular FormulaC21H34N2O
Molecular Weight330.52 g/mol
Exact Mass330.27
IUPAC Name7-ethoxy-3-methyl-6-(piperidin-1-ylmethyl)-2-propyl-3,4-dihydro-1H-isoquinoline
SMILESCCCN1Cc2cc(OCC)c(CN3CCCCC3)cc2CC1C
InChIInChI=1S/C21H34N2O/c1-4-9-23-16-19-14-21(24-5-2)20(13-18(19)12-17(23)3)15-22-10-7-6-8-11-22/h13-14,17H,4-12,15-16H2,1-3H3
InChIKeyBHSFCMBYVACEPW-UHFFFAOYSA-N
XLogP4.23
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-ethoxy-2-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-N,N-dimethylmethanamine
CID 112721484
ethyl 7-methoxy-3-methyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721816
N-[(7-ethoxy-2-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]ethanamine
CID 83956346
4-[(7-ethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]morpholine
CID 112721569
1-[1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]ethane-1,2-diol
CID 137338112
7-ethoxy-1,2-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 112721477
1-[(2-ethoxy-4,5-difluorophenyl)methyl]pyrrolidine;methanamine
CID 177027717
7-ethoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 83956299
1-[3-[4-ethoxy-3-(piperidin-1-ylmethyl)phenyl]propyl]-4-methylpiperazine
CID 170863628
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfonyl-1,4-diazepane
CID 78860974
1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone
CID 60644688
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]piperidin-3-ol
CID 110882083

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-3-methyl-6-(piperidin-1-ylmethyl)-2-propyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-ethoxy-3-methyl-6-(piperidin-1-ylmethyl)-2-propyl-3,4-dihydro-1H-isoquinoline (CID 112721505) is 7-ethoxy-3-methyl-6-(piperidin-1-ylmethyl)-2-propyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-ethoxy-3-methyl-6-(piperidin-1-ylmethyl)-2-propyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-ethoxy-3-methyl-6-(piperidin-1-ylmethyl)-2-propyl-3,4-dihydro-1H-isoquinoline is CCCN1Cc2cc(OCC)c(CN3CCCCC3)cc2CC1C.
What is the InChIKey of 7-ethoxy-3-methyl-6-(piperidin-1-ylmethyl)-2-propyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is BHSFCMBYVACEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O/c1-4-9-23-16-19-14-21(24-5-2)20(13-18(19)12-17(23)3)15-22-10-7-6-8-11-22/h13-14,17H,4-12,15-16H2,1-3H3.
What are the key properties of 7-ethoxy-3-methyl-6-(piperidin-1-ylmethyl)-2-propyl-3,4-dihydro-1H-isoquinoline?
7-ethoxy-3-methyl-6-(piperidin-1-ylmethyl)-2-propyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 330.52 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-3-methyl-6-(piperidin-1-ylmethyl)-2-propyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 112721505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).