methyl 2-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate

C25H26FN3O3 — CID 167937369

IUPACmethyl 2-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(C(=O)C1CCN(c3ccc(F)cc3C#N)CC1)C2C
InChIInChI=1S/C25H26FN3O3/c1-16-22-5-3-19(25(31)32-2)13-18(22)9-12-29(16)24(30)17-7-10-28(11-8-17)23-6-4-21(26)14-20(23)15-27/h3-6,13-14,16-17H,7-12H2,1-2H3
InChIKeyWYWPOQJFUNBKCY-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.85
Rot. Bonds3

About methyl 2-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate

methyl 2-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate (PubChem CID 167937369) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is methyl 2-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate
PubChem CID167937369
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Namemethyl 2-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(C(=O)C1CCN(c3ccc(F)cc3C#N)CC1)C2C
InChIInChI=1S/C25H26FN3O3/c1-16-22-5-3-19(25(31)32-2)13-18(22)9-12-29(16)24(30)17-7-10-28(11-8-17)23-6-4-21(26)14-20(23)15-27/h3-6,13-14,16-17H,7-12H2,1-2H3
InChIKeyWYWPOQJFUNBKCY-UHFFFAOYSA-N
XLogP3.85
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate with MolForge

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Related Compounds

methyl 1-(2-cyano-4-fluorophenyl)piperidine-4-carboxylate
CID 63673144
methyl 2-(piperidine-4-carbonyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 53493297
methyl 1-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-3-phenylpyrrolidine-3-carboxylate
CID 167992255
methyl 1-(cyclohexanecarbonyl)-2,3-dihydroindole-5-carboxylate
CID 86917335
methyl 3-cyano-4-morpholin-4-ylbenzoate
CID 155293483
5-fluoro-2-[4-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 63978241
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
5-fluoro-2-(3-methoxypyrrolidin-1-yl)benzonitrile
CID 103533377
ethyl 1-(2-cyano-5-fluorophenyl)piperidine-4-carboxylate
CID 171316298
methyl 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58416347
methyl 1-[1-(3,5-dimethoxybenzoyl)piperidine-4-carbonyl]-2,3-dihydroindole-5-carboxylate
CID 55759063
1-(2-cyano-4-fluorophenyl)-N-[2-(ethoxymethyl)phenyl]piperidine-4-carboxamide
CID 167954599

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The IUPAC name of methyl 2-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate (CID 167937369) is methyl 2-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 2-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The canonical SMILES for methyl 2-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate is COC(=O)c1ccc2c(c1)CCN(C(=O)C1CCN(c3ccc(F)cc3C#N)CC1)C2C.
What is the InChIKey of methyl 2-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The InChIKey is WYWPOQJFUNBKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-16-22-5-3-19(25(31)32-2)13-18(22)9-12-29(16)24(30)17-7-10-28(11-8-17)23-6-4-21(26)14-20(23)15-27/h3-6,13-14,16-17H,7-12H2,1-2H3.
What are the key properties of methyl 2-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate?
methyl 2-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate has a molecular weight of 435.50 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate is sourced from PubChem (CID 167937369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).