3-[(1S)-1'-[[(2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea

C24H33N3O — CID 59614184

IUPAC3-[(1S)-1'-[[(2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)N[C@H]1CC2(CCN(C[C@@H]3C[C@H]4C=CC3C4)CC2)c2ccccc21
InChIInChI=1S/C24H33N3O/c1-26(2)23(28)25-22-15-24(21-6-4-3-5-20(21)22)9-11-27(12-10-24)16-19-14-17-7-8-18(19)13-17/h3-8,17-19,22H,9-16H2,1-2H3,(H,25,28)/t17-,18?,19-,22-/m0/s1
InChIKeyFPUZRWFYUZJINE-ITCGRDGGSA-N
MW379.55 g/mol
LogP3.95
Rot. Bonds3

About 3-[(1S)-1'-[[(2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea

3-[(1S)-1'-[[(2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea (PubChem CID 59614184) has the molecular formula C24H33N3O and a molecular weight of 379.55 g/mol. Its IUPAC name is 3-[(1S)-1'-[[(2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(1S)-1'-[[(2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea
PubChem CID59614184
Molecular FormulaC24H33N3O
Molecular Weight379.55 g/mol
Exact Mass379.26
IUPAC Name3-[(1S)-1'-[[(2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)N[C@H]1CC2(CCN(C[C@@H]3C[C@H]4C=CC3C4)CC2)c2ccccc21
InChIInChI=1S/C24H33N3O/c1-26(2)23(28)25-22-15-24(21-6-4-3-5-20(21)22)9-11-27(12-10-24)16-19-14-17-7-8-18(19)13-17/h3-8,17-19,22H,9-16H2,1-2H3,(H,25,28)/t17-,18?,19-,22-/m0/s1
InChIKeyFPUZRWFYUZJINE-ITCGRDGGSA-N
XLogP3.95
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1'-[[(2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(1S)-1'-[[(2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea (CID 59614184) is 3-[(1S)-1'-[[(2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(1S)-1'-[[(2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(1S)-1'-[[(2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea is CN(C)C(=O)N[C@H]1CC2(CCN(C[C@@H]3C[C@H]4C=CC3C4)CC2)c2ccccc21.
What is the InChIKey of 3-[(1S)-1'-[[(2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea?
The InChIKey is FPUZRWFYUZJINE-ITCGRDGGSA-N. The full InChI is InChI=1S/C24H33N3O/c1-26(2)23(28)25-22-15-24(21-6-4-3-5-20(21)22)9-11-27(12-10-24)16-19-14-17-7-8-18(19)13-17/h3-8,17-19,22H,9-16H2,1-2H3,(H,25,28)/t17-,18?,19-,22-/m0/s1.
What are the key properties of 3-[(1S)-1'-[[(2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea?
3-[(1S)-1'-[[(2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea has a molecular weight of 379.55 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1'-[[(2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea is sourced from PubChem (CID 59614184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).