[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate

C25H28N4O5 — CID 46685044

IUPAC[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate
SMILESCOc1cc2c(cc1OC)CN(C(=O)COC(=O)C1CCN(c3ccc(C#N)cn3)CC1)CC2
InChIInChI=1S/C25H28N4O5/c1-32-21-11-19-7-10-29(15-20(19)12-22(21)33-2)24(30)16-34-25(31)18-5-8-28(9-6-18)23-4-3-17(13-26)14-27-23/h3-4,11-12,14,18H,5-10,15-16H2,1-2H3
InChIKeyHYQRTDQVMRFOJY-UHFFFAOYSA-N
MW464.52 g/mol
LogP2.31
Rot. Bonds6

About [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate

[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate (PubChem CID 46685044) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate
PubChem CID46685044
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate
SMILESCOc1cc2c(cc1OC)CN(C(=O)COC(=O)C1CCN(c3ccc(C#N)cn3)CC1)CC2
InChIInChI=1S/C25H28N4O5/c1-32-21-11-19-7-10-29(15-20(19)12-22(21)33-2)24(30)16-34-25(31)18-5-8-28(9-6-18)23-4-3-17(13-26)14-27-23/h3-4,11-12,14,18H,5-10,15-16H2,1-2H3
InChIKeyHYQRTDQVMRFOJY-UHFFFAOYSA-N
XLogP2.31
TPSA104.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 94985371
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate
CID 46684823
2-(2-fluorophenoxy)ethyl 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate
CID 30124902
ethyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8772931
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate
CID 46685091
6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 31662337
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 4890644
1-(5-cyano-2-pyridinyl)-N,N-dimethylpiperidine-4-carboxamide
CID 51300981
1-(5-cyano-2-pyridinyl)-N-methylpiperidine-4-carboxamide
CID 47135971
methyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8754600
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 90520409
1-(5-cyano-2-pyridinyl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylpiperidine-4-carboxamide
CID 46550702

Frequently Asked Questions

What is the IUPAC name of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate?
The IUPAC name of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate (CID 46685044) is [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate?
The canonical SMILES for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate is COc1cc2c(cc1OC)CN(C(=O)COC(=O)C1CCN(c3ccc(C#N)cn3)CC1)CC2.
What is the InChIKey of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate?
The InChIKey is HYQRTDQVMRFOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-32-21-11-19-7-10-29(15-20(19)12-22(21)33-2)24(30)16-34-25(31)18-5-8-28(9-6-18)23-4-3-17(13-26)14-27-23/h3-4,11-12,14,18H,5-10,15-16H2,1-2H3.
What are the key properties of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate?
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate is sourced from PubChem (CID 46685044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).