tert-butyl N-[(1S)-1'-(5-cyclopentyloxypyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

C27H36N4O3 — CID 155774245

IUPACtert-butyl N-[(1S)-1'-(5-cyclopentyloxypyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc(OC3CCCC3)cn1)CC2
InChIInChI=1S/C27H36N4O3/c1-26(2,3)34-25(32)30-24-21-11-7-4-8-19(21)16-27(24)12-14-31(15-13-27)22-17-29-23(18-28-22)33-20-9-5-6-10-20/h4,7-8,11,17-18,20,24H,5-6,9-10,12-16H2,1-3H3,(H,30,32)/t24-/m1/s1
InChIKeyLBALIZAPJPUHIP-XMMPIXPASA-N
MW464.61 g/mol
LogP5.21
Rot. Bonds4

About tert-butyl N-[(1S)-1'-(5-cyclopentyloxypyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

tert-butyl N-[(1S)-1'-(5-cyclopentyloxypyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (PubChem CID 155774245) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1'-(5-cyclopentyloxypyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1'-(5-cyclopentyloxypyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
PubChem CID155774245
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Nametert-butyl N-[(1S)-1'-(5-cyclopentyloxypyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc(OC3CCCC3)cn1)CC2
InChIInChI=1S/C27H36N4O3/c1-26(2,3)34-25(32)30-24-21-11-7-4-8-19(21)16-27(24)12-14-31(15-13-27)22-17-29-23(18-28-22)33-20-9-5-6-10-20/h4,7-8,11,17-18,20,24H,5-6,9-10,12-16H2,1-3H3,(H,30,32)/t24-/m1/s1
InChIKeyLBALIZAPJPUHIP-XMMPIXPASA-N
XLogP5.21
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1'-(5-cyclopentyloxypyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1'-(5-cyclopentyloxypyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (CID 155774245) is tert-butyl N-[(1S)-1'-(5-cyclopentyloxypyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1'-(5-cyclopentyloxypyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1'-(5-cyclopentyloxypyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc(OC3CCCC3)cn1)CC2.
What is the InChIKey of tert-butyl N-[(1S)-1'-(5-cyclopentyloxypyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The InChIKey is LBALIZAPJPUHIP-XMMPIXPASA-N. The full InChI is InChI=1S/C27H36N4O3/c1-26(2,3)34-25(32)30-24-21-11-7-4-8-19(21)16-27(24)12-14-31(15-13-27)22-17-29-23(18-28-22)33-20-9-5-6-10-20/h4,7-8,11,17-18,20,24H,5-6,9-10,12-16H2,1-3H3,(H,30,32)/t24-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1'-(5-cyclopentyloxypyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
tert-butyl N-[(1S)-1'-(5-cyclopentyloxypyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate has a molecular weight of 464.61 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1'-(5-cyclopentyloxypyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is sourced from PubChem (CID 155774245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).