ethyl 1-[(1R)-2-benzyl-3-oxo-1,4-dihydroisoquinoline-1-carbonyl]piperidine-4-carboxylate

C25H28N2O4 — CID 95096486

IUPACethyl 1-[(1R)-2-benzyl-3-oxo-1,4-dihydroisoquinoline-1-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H]2c3ccccc3CC(=O)N2Cc2ccccc2)CC1
InChIInChI=1S/C25H28N2O4/c1-2-31-25(30)19-12-14-26(15-13-19)24(29)23-21-11-7-6-10-20(21)16-22(28)27(23)17-18-8-4-3-5-9-18/h3-11,19,23H,2,12-17H2,1H3/t23-/m1/s1
InChIKeyBOWFGMQYTNZZMV-HSZRJFAPSA-N
MW420.51 g/mol
LogP3.11
Rot. Bonds5

About ethyl 1-[(1R)-2-benzyl-3-oxo-1,4-dihydroisoquinoline-1-carbonyl]piperidine-4-carboxylate

ethyl 1-[(1R)-2-benzyl-3-oxo-1,4-dihydroisoquinoline-1-carbonyl]piperidine-4-carboxylate (PubChem CID 95096486) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl 1-[(1R)-2-benzyl-3-oxo-1,4-dihydroisoquinoline-1-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1R)-2-benzyl-3-oxo-1,4-dihydroisoquinoline-1-carbonyl]piperidine-4-carboxylate
PubChem CID95096486
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Nameethyl 1-[(1R)-2-benzyl-3-oxo-1,4-dihydroisoquinoline-1-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H]2c3ccccc3CC(=O)N2Cc2ccccc2)CC1
InChIInChI=1S/C25H28N2O4/c1-2-31-25(30)19-12-14-26(15-13-19)24(29)23-21-11-7-6-10-20(21)16-22(28)27(23)17-18-8-4-3-5-9-18/h3-11,19,23H,2,12-17H2,1H3/t23-/m1/s1
InChIKeyBOWFGMQYTNZZMV-HSZRJFAPSA-N
XLogP3.11
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[(1R)-2-benzyl-3-oxo-1,4-dihydroisoquinoline-1-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

2-benzyl-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,4-dihydroisoquinolin-3-one
CID 53147686
ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
ethyl 1-[(1-benzyl-5-oxopyrrolidin-3-yl)carbamoyl]piperidine-4-carboxylate
CID 108876410
ethyl 1-[1-[(4-ethylphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 1080789
ethyl 1-[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 25249218
ethyl 1-[3-(2-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 94143908
ethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 4223675
(4S,5R)-3-benzyl-2-oxo-4-propan-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid
CID 132992446
ethyl 1-[[(2R)-4-phenylbutan-2-yl]carbamoyl]piperidine-4-carboxylate
CID 27534219
4-O-ethyl 1-O-phenyl piperidine-1,4-dicarboxylate
CID 3851418
ethyl 1-[5-(2-chlorophenyl)pyrazolidine-3-carbonyl]piperidine-4-carboxylate
CID 75138329
ethyl 1-[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157847

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1R)-2-benzyl-3-oxo-1,4-dihydroisoquinoline-1-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(1R)-2-benzyl-3-oxo-1,4-dihydroisoquinoline-1-carbonyl]piperidine-4-carboxylate (CID 95096486) is ethyl 1-[(1R)-2-benzyl-3-oxo-1,4-dihydroisoquinoline-1-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1R)-2-benzyl-3-oxo-1,4-dihydroisoquinoline-1-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(1R)-2-benzyl-3-oxo-1,4-dihydroisoquinoline-1-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@H]2c3ccccc3CC(=O)N2Cc2ccccc2)CC1.
What is the InChIKey of ethyl 1-[(1R)-2-benzyl-3-oxo-1,4-dihydroisoquinoline-1-carbonyl]piperidine-4-carboxylate?
The InChIKey is BOWFGMQYTNZZMV-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-2-31-25(30)19-12-14-26(15-13-19)24(29)23-21-11-7-6-10-20(21)16-22(28)27(23)17-18-8-4-3-5-9-18/h3-11,19,23H,2,12-17H2,1H3/t23-/m1/s1.
What are the key properties of ethyl 1-[(1R)-2-benzyl-3-oxo-1,4-dihydroisoquinoline-1-carbonyl]piperidine-4-carboxylate?
ethyl 1-[(1R)-2-benzyl-3-oxo-1,4-dihydroisoquinoline-1-carbonyl]piperidine-4-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1R)-2-benzyl-3-oxo-1,4-dihydroisoquinoline-1-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 95096486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).