ethyl N-[(1S)-1'-[(2S)-2-cyclopentylpropyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylcarbamate

C25H38N2O2 — CID 70957690

IUPACethyl N-[(1S)-1'-[(2S)-2-cyclopentylpropyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylcarbamate
SMILESCCOC(=O)N(C)[C@H]1CC2(CCN(C[C@@H](C)C3CCCC3)CC2)c2ccccc21
InChIInChI=1S/C25H38N2O2/c1-4-29-24(28)26(3)23-17-25(22-12-8-7-11-21(22)23)13-15-27(16-14-25)18-19(2)20-9-5-6-10-20/h7-8,11-12,19-20,23H,4-6,9-10,13-18H2,1-3H3/t19-,23+/m1/s1
InChIKeyKIIYVHOCLZHSFY-XXBNENTESA-N
MW398.59 g/mol
LogP5.38
Rot. Bonds5

About ethyl N-[(1S)-1'-[(2S)-2-cyclopentylpropyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylcarbamate

ethyl N-[(1S)-1'-[(2S)-2-cyclopentylpropyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylcarbamate (PubChem CID 70957690) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is ethyl N-[(1S)-1'-[(2S)-2-cyclopentylpropyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[(1S)-1'-[(2S)-2-cyclopentylpropyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylcarbamate
PubChem CID70957690
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Nameethyl N-[(1S)-1'-[(2S)-2-cyclopentylpropyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylcarbamate
SMILESCCOC(=O)N(C)[C@H]1CC2(CCN(C[C@@H](C)C3CCCC3)CC2)c2ccccc21
InChIInChI=1S/C25H38N2O2/c1-4-29-24(28)26(3)23-17-25(22-12-8-7-11-21(22)23)13-15-27(16-14-25)18-19(2)20-9-5-6-10-20/h7-8,11-12,19-20,23H,4-6,9-10,13-18H2,1-3H3/t19-,23+/m1/s1
InChIKeyKIIYVHOCLZHSFY-XXBNENTESA-N
XLogP5.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1S)-1'-[(2S)-2-cyclopentylpropyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylcarbamate?
The IUPAC name of ethyl N-[(1S)-1'-[(2S)-2-cyclopentylpropyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylcarbamate (CID 70957690) is ethyl N-[(1S)-1'-[(2S)-2-cyclopentylpropyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[(1S)-1'-[(2S)-2-cyclopentylpropyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[(1S)-1'-[(2S)-2-cyclopentylpropyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylcarbamate is CCOC(=O)N(C)[C@H]1CC2(CCN(C[C@@H](C)C3CCCC3)CC2)c2ccccc21.
What is the InChIKey of ethyl N-[(1S)-1'-[(2S)-2-cyclopentylpropyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylcarbamate?
The InChIKey is KIIYVHOCLZHSFY-XXBNENTESA-N. The full InChI is InChI=1S/C25H38N2O2/c1-4-29-24(28)26(3)23-17-25(22-12-8-7-11-21(22)23)13-15-27(16-14-25)18-19(2)20-9-5-6-10-20/h7-8,11-12,19-20,23H,4-6,9-10,13-18H2,1-3H3/t19-,23+/m1/s1.
What are the key properties of ethyl N-[(1S)-1'-[(2S)-2-cyclopentylpropyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylcarbamate?
ethyl N-[(1S)-1'-[(2S)-2-cyclopentylpropyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylcarbamate has a molecular weight of 398.59 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1S)-1'-[(2S)-2-cyclopentylpropyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylcarbamate is sourced from PubChem (CID 70957690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).