[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(3-anilinoprop-1-ynyl)pyrazin-2-yl]methanol

C27H29N5O — CID 168858913

IUPAC[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(3-anilinoprop-1-ynyl)pyrazin-2-yl]methanol
SMILESN[C@@H]1c2ccccc2CC12CCN(c1ncc(C#CCNc3ccccc3)nc1CO)CC2
InChIInChI=1S/C27H29N5O/c28-25-23-11-5-4-7-20(23)17-27(25)12-15-32(16-13-27)26-24(19-33)31-22(18-30-26)10-6-14-29-21-8-2-1-3-9-21/h1-5,7-9,11,18,25,29,33H,12-17,19,28H2/t25-/m1/s1
InChIKeyYMSCRLQFPHQXOR-RUZDIDTESA-N
MW439.56 g/mol
LogP3.28
Rot. Bonds4

About [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(3-anilinoprop-1-ynyl)pyrazin-2-yl]methanol

[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(3-anilinoprop-1-ynyl)pyrazin-2-yl]methanol (PubChem CID 168858913) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(3-anilinoprop-1-ynyl)pyrazin-2-yl]methanol.

Molecular Properties

Compound Name[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(3-anilinoprop-1-ynyl)pyrazin-2-yl]methanol
PubChem CID168858913
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(3-anilinoprop-1-ynyl)pyrazin-2-yl]methanol
SMILESN[C@@H]1c2ccccc2CC12CCN(c1ncc(C#CCNc3ccccc3)nc1CO)CC2
InChIInChI=1S/C27H29N5O/c28-25-23-11-5-4-7-20(23)17-27(25)12-15-32(16-13-27)26-24(19-33)31-22(18-30-26)10-6-14-29-21-8-2-1-3-9-21/h1-5,7-9,11,18,25,29,33H,12-17,19,28H2/t25-/m1/s1
InChIKeyYMSCRLQFPHQXOR-RUZDIDTESA-N
XLogP3.28
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(3-anilinoprop-1-ynyl)pyrazin-2-yl]methanol?
The IUPAC name of [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(3-anilinoprop-1-ynyl)pyrazin-2-yl]methanol (CID 168858913) is [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(3-anilinoprop-1-ynyl)pyrazin-2-yl]methanol.
What is the SMILES notation for [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(3-anilinoprop-1-ynyl)pyrazin-2-yl]methanol?
The canonical SMILES for [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(3-anilinoprop-1-ynyl)pyrazin-2-yl]methanol is N[C@@H]1c2ccccc2CC12CCN(c1ncc(C#CCNc3ccccc3)nc1CO)CC2.
What is the InChIKey of [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(3-anilinoprop-1-ynyl)pyrazin-2-yl]methanol?
The InChIKey is YMSCRLQFPHQXOR-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29N5O/c28-25-23-11-5-4-7-20(23)17-27(25)12-15-32(16-13-27)26-24(19-33)31-22(18-30-26)10-6-14-29-21-8-2-1-3-9-21/h1-5,7-9,11,18,25,29,33H,12-17,19,28H2/t25-/m1/s1.
What are the key properties of [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(3-anilinoprop-1-ynyl)pyrazin-2-yl]methanol?
[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(3-anilinoprop-1-ynyl)pyrazin-2-yl]methanol has a molecular weight of 439.56 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(3-anilinoprop-1-ynyl)pyrazin-2-yl]methanol is sourced from PubChem (CID 168858913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).