ethyl 7-methoxy-3-methyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H30N2O3 — CID 112721816

IUPACethyl 7-methoxy-3-methyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1Cc2cc(OC)c(CN3CCCCC3)cc2CC1C
InChIInChI=1S/C20H30N2O3/c1-4-25-20(23)22-14-17-12-19(24-3)18(11-16(17)10-15(22)2)13-21-8-6-5-7-9-21/h11-12,15H,4-10,13-14H2,1-3H3
InChIKeyUIAXQEVWAPDQOV-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.58
Rot. Bonds4

About ethyl 7-methoxy-3-methyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl 7-methoxy-3-methyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 112721816) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is ethyl 7-methoxy-3-methyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-methoxy-3-methyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID112721816
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nameethyl 7-methoxy-3-methyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1Cc2cc(OC)c(CN3CCCCC3)cc2CC1C
InChIInChI=1S/C20H30N2O3/c1-4-25-20(23)22-14-17-12-19(24-3)18(11-16(17)10-15(22)2)13-21-8-6-5-7-9-21/h11-12,15H,4-10,13-14H2,1-3H3
InChIKeyUIAXQEVWAPDQOV-UHFFFAOYSA-N
XLogP3.58
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 7-methoxy-3-methyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

ethyl 6-(ethylaminomethyl)-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957239
ethyl 7-ethoxy-3-methyl-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957294
7-ethoxy-3-methyl-6-(piperidin-1-ylmethyl)-2-propyl-3,4-dihydro-1H-isoquinoline
CID 112721505
ethyl 3-ethyl-6-(ethylaminomethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957246
3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 117219368
ethyl 1-[(2-methoxy-5-methylphenyl)methyl]piperidine-4-carboxylate
CID 60670285
ethyl 2-methyl-4-oxopyrrolidine-1-carboxylate
CID 84820035
1-[4-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]piperidin-1-yl]ethanone
CID 155498928
[(3S)-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 70814889
ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate
CID 1377071
2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117444225
ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 2846055

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methoxy-3-methyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 7-methoxy-3-methyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 112721816) is ethyl 7-methoxy-3-methyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 7-methoxy-3-methyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 7-methoxy-3-methyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1Cc2cc(OC)c(CN3CCCCC3)cc2CC1C.
What is the InChIKey of ethyl 7-methoxy-3-methyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is UIAXQEVWAPDQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-4-25-20(23)22-14-17-12-19(24-3)18(11-16(17)10-15(22)2)13-21-8-6-5-7-9-21/h11-12,15H,4-10,13-14H2,1-3H3.
What are the key properties of ethyl 7-methoxy-3-methyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 7-methoxy-3-methyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methoxy-3-methyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 112721816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).