3-[(1S)-1'-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea

C27H41N3O — CID 59614249

IUPAC3-[(1S)-1'-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)N[C@H]1CC2(CCN(C3C[C@H]4CC[C@@H]3C4)CC2)c2ccccc21)C(C)C
InChIInChI=1S/C27H41N3O/c1-18(2)30(19(3)4)26(31)28-24-17-27(23-8-6-5-7-22(23)24)11-13-29(14-12-27)25-16-20-9-10-21(25)15-20/h5-8,18-21,24-25H,9-17H2,1-4H3,(H,28,31)/t20-,21+,24-,25?/m0/s1
InChIKeyQGAZPKBHOBORTI-ZBYPAWQJSA-N
MW423.65 g/mol
LogP5.48
Rot. Bonds4

About 3-[(1S)-1'-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea

3-[(1S)-1'-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea (PubChem CID 59614249) has the molecular formula C27H41N3O and a molecular weight of 423.65 g/mol. Its IUPAC name is 3-[(1S)-1'-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea.

Molecular Properties

Compound Name3-[(1S)-1'-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea
PubChem CID59614249
Molecular FormulaC27H41N3O
Molecular Weight423.65 g/mol
Exact Mass423.32
IUPAC Name3-[(1S)-1'-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)N[C@H]1CC2(CCN(C3C[C@H]4CC[C@@H]3C4)CC2)c2ccccc21)C(C)C
InChIInChI=1S/C27H41N3O/c1-18(2)30(19(3)4)26(31)28-24-17-27(23-8-6-5-7-22(23)24)11-13-29(14-12-27)25-16-20-9-10-21(25)15-20/h5-8,18-21,24-25H,9-17H2,1-4H3,(H,28,31)/t20-,21+,24-,25?/m0/s1
InChIKeyQGAZPKBHOBORTI-ZBYPAWQJSA-N
XLogP5.48
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.65
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(1S)-1'-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1'-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea?
The IUPAC name of 3-[(1S)-1'-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea (CID 59614249) is 3-[(1S)-1'-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea.
What is the SMILES notation for 3-[(1S)-1'-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea?
The canonical SMILES for 3-[(1S)-1'-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea is CC(C)N(C(=O)N[C@H]1CC2(CCN(C3C[C@H]4CC[C@@H]3C4)CC2)c2ccccc21)C(C)C.
What is the InChIKey of 3-[(1S)-1'-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea?
The InChIKey is QGAZPKBHOBORTI-ZBYPAWQJSA-N. The full InChI is InChI=1S/C27H41N3O/c1-18(2)30(19(3)4)26(31)28-24-17-27(23-8-6-5-7-22(23)24)11-13-29(14-12-27)25-16-20-9-10-21(25)15-20/h5-8,18-21,24-25H,9-17H2,1-4H3,(H,28,31)/t20-,21+,24-,25?/m0/s1.
What are the key properties of 3-[(1S)-1'-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea?
3-[(1S)-1'-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea has a molecular weight of 423.65 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1'-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea is sourced from PubChem (CID 59614249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).