benzyl (2R)-2-[[(4aR,5S,7R,8aR)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxopiperidine-1-carboxylate

C25H36N2O3 — CID 50917124

IUPACbenzyl (2R)-2-[[(4aR,5S,7R,8aR)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxopiperidine-1-carboxylate
SMILESC[C@@H]1C[C@@H](C[C@@H]2CC(=O)CCN2C(=O)OCc2ccccc2)[C@H]2CCCN(C)[C@@H]2C1
InChIInChI=1S/C25H36N2O3/c1-18-13-20(23-9-6-11-26(2)24(23)14-18)15-21-16-22(28)10-12-27(21)25(29)30-17-19-7-4-3-5-8-19/h3-5,7-8,18,20-21,23-24H,6,9-17H2,1-2H3/t18-,20+,21-,23-,24-/m1/s1
InChIKeyPUTZPTLVSGIMCD-QXGNVZEXSA-N
MW412.57 g/mol
LogP4.50
Rot. Bonds4

About benzyl (2R)-2-[[(4aR,5S,7R,8aR)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxopiperidine-1-carboxylate

benzyl (2R)-2-[[(4aR,5S,7R,8aR)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxopiperidine-1-carboxylate (PubChem CID 50917124) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is benzyl (2R)-2-[[(4aR,5S,7R,8aR)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[(4aR,5S,7R,8aR)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxopiperidine-1-carboxylate
PubChem CID50917124
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Namebenzyl (2R)-2-[[(4aR,5S,7R,8aR)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxopiperidine-1-carboxylate
SMILESC[C@@H]1C[C@@H](C[C@@H]2CC(=O)CCN2C(=O)OCc2ccccc2)[C@H]2CCCN(C)[C@@H]2C1
InChIInChI=1S/C25H36N2O3/c1-18-13-20(23-9-6-11-26(2)24(23)14-18)15-21-16-22(28)10-12-27(21)25(29)30-17-19-7-4-3-5-8-19/h3-5,7-8,18,20-21,23-24H,6,9-17H2,1-2H3/t18-,20+,21-,23-,24-/m1/s1
InChIKeyPUTZPTLVSGIMCD-QXGNVZEXSA-N
XLogP4.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (2R)-2-[[(4aR,5S,7R,8aR)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxopiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 177267563
benzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 177275622
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate
CID 125117167
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
benzyl (2R)-2-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 10956739
benzyl 4-oxo-2-(2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 156889648
benzyl 4-hydroxy-2-methylazepane-1-carboxylate
CID 118230323
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(4aR,5S,7R,8aR)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxopiperidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[[(4aR,5S,7R,8aR)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxopiperidine-1-carboxylate (CID 50917124) is benzyl (2R)-2-[[(4aR,5S,7R,8aR)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[[(4aR,5S,7R,8aR)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[[(4aR,5S,7R,8aR)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxopiperidine-1-carboxylate is C[C@@H]1C[C@@H](C[C@@H]2CC(=O)CCN2C(=O)OCc2ccccc2)[C@H]2CCCN(C)[C@@H]2C1.
What is the InChIKey of benzyl (2R)-2-[[(4aR,5S,7R,8aR)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxopiperidine-1-carboxylate?
The InChIKey is PUTZPTLVSGIMCD-QXGNVZEXSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-18-13-20(23-9-6-11-26(2)24(23)14-18)15-21-16-22(28)10-12-27(21)25(29)30-17-19-7-4-3-5-8-19/h3-5,7-8,18,20-21,23-24H,6,9-17H2,1-2H3/t18-,20+,21-,23-,24-/m1/s1.
What are the key properties of benzyl (2R)-2-[[(4aR,5S,7R,8aR)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxopiperidine-1-carboxylate?
benzyl (2R)-2-[[(4aR,5S,7R,8aR)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxopiperidine-1-carboxylate has a molecular weight of 412.57 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[(4aR,5S,7R,8aR)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 50917124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).