ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate

C25H25FN2O3 — CID 42378448

IUPACethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccc(F)cc2)CCCN(C(=O)c2cc3ccccc3cn2)C1
InChIInChI=1S/C25H25FN2O3/c1-2-31-24(30)25(15-18-8-10-21(26)11-9-18)12-5-13-28(17-25)23(29)22-14-19-6-3-4-7-20(19)16-27-22/h3-4,6-11,14,16H,2,5,12-13,15,17H2,1H3/t25-/m0/s1
InChIKeyRQSSVGRRQHYRQC-VWLOTQADSA-N
MW420.48 g/mol
LogP4.40
Rot. Bonds5

About ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate

ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate (PubChem CID 42378448) has the molecular formula C25H25FN2O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate
PubChem CID42378448
Molecular FormulaC25H25FN2O3
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Nameethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccc(F)cc2)CCCN(C(=O)c2cc3ccccc3cn2)C1
InChIInChI=1S/C25H25FN2O3/c1-2-31-24(30)25(15-18-8-10-21(26)11-9-18)12-5-13-28(17-25)23(29)22-14-19-6-3-4-7-20(19)16-27-22/h3-4,6-11,14,16H,2,5,12-13,15,17H2,1H3/t25-/m0/s1
InChIKeyRQSSVGRRQHYRQC-VWLOTQADSA-N
XLogP4.40
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 25291959
ethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidine-3-carboxylate
CID 45203915
ethyl 1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
CID 45207302
ethyl 3-benzyl-1-(ethylcarbamoyl)piperidine-3-carboxylate
CID 45244971
ethyl (3R)-3-[(4-fluorophenyl)methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxylate
CID 42463422
ethyl (3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 25279953
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxybenzoyl)piperidine-3-carboxylate
CID 45216972
ethyl 3-benzyl-1-(pyrazolidine-4-carbonyl)piperidine-3-carboxylate
CID 74324679
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
CID 45204834
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate
CID 42594729
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate
CID 42594730
ethyl (3R)-3-(2-phenoxyethyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 42212234

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate (CID 42378448) is ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2ccc(F)cc2)CCCN(C(=O)c2cc3ccccc3cn2)C1.
What is the InChIKey of ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate?
The InChIKey is RQSSVGRRQHYRQC-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25FN2O3/c1-2-31-24(30)25(15-18-8-10-21(26)11-9-18)12-5-13-28(17-25)23(29)22-14-19-6-3-4-7-20(19)16-27-22/h3-4,6-11,14,16H,2,5,12-13,15,17H2,1H3/t25-/m0/s1.
What are the key properties of ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate?
ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate has a molecular weight of 420.48 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 42378448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).