3-[(1S)-1'-(cyclopentylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea

C26H41N3O — CID 59433056

IUPAC3-[(1S)-1'-(cyclopentylmethyl)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(CC3CCCC3)CC2)c2ccccc21)C(C)C
InChIInChI=1S/C26H41N3O/c1-19(2)29(20(3)4)25(30)27-24-17-26(23-12-8-7-11-22(23)24)13-15-28(16-14-26)18-21-9-5-6-10-21/h7-8,11-12,19-21,24H,5-6,9-10,13-18H2,1-4H3,(H,27,30)/t24-/m0/s1
InChIKeyGKNFGYSGUQMQPZ-DEOSSOPVSA-N
MW411.63 g/mol
LogP5.48
Rot. Bonds5

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

3-[(1S)-1'-(cyclopentylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea (PubChem CID 59433056) has the molecular formula C26H41N3O and a molecular weight of 411.63 g/mol. Its IUPAC name is 3-[(1S)-1'-(cyclopentylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea.

Molecular Properties

Compound Name3-[(1S)-1'-(cyclopentylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea
PubChem CID59433056
Molecular FormulaC26H41N3O
Molecular Weight411.63 g/mol
Exact Mass411.32
IUPAC Name3-[(1S)-1'-(cyclopentylmethyl)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(CC3CCCC3)CC2)c2ccccc21)C(C)C
InChIInChI=1S/C26H41N3O/c1-19(2)29(20(3)4)25(30)27-24-17-26(23-12-8-7-11-22(23)24)13-15-28(16-14-26)18-21-9-5-6-10-21/h7-8,11-12,19-21,24H,5-6,9-10,13-18H2,1-4H3,(H,27,30)/t24-/m0/s1
InChIKeyGKNFGYSGUQMQPZ-DEOSSOPVSA-N
XLogP5.48
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1'-(cyclopentylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea?
The IUPAC name of 3-[(1S)-1'-(cyclopentylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea (CID 59433056) is 3-[(1S)-1'-(cyclopentylmethyl)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'-(cyclopentylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea?
The canonical SMILES for 3-[(1S)-1'-(cyclopentylmethyl)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(CC3CCCC3)CC2)c2ccccc21)C(C)C.
What is the InChIKey of 3-[(1S)-1'-(cyclopentylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea?
The InChIKey is GKNFGYSGUQMQPZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H41N3O/c1-19(2)29(20(3)4)25(30)27-24-17-26(23-12-8-7-11-22(23)24)13-15-28(16-14-26)18-21-9-5-6-10-21/h7-8,11-12,19-21,24H,5-6,9-10,13-18H2,1-4H3,(H,27,30)/t24-/m0/s1.
What are the key properties of 3-[(1S)-1'-(cyclopentylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea?
3-[(1S)-1'-(cyclopentylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea has a molecular weight of 411.63 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1'-(cyclopentylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea is sourced from PubChem (CID 59433056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).