[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrazin-2-yl]methanol

C28H33N5O — CID 139524099

IUPAC[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrazin-2-yl]methanol
SMILESN[C@@H]1c2ccccc2CC12CCN(c1ncc(N3CCCCc4ccccc43)nc1CO)CC2
InChIInChI=1S/C28H33N5O/c29-26-22-10-3-1-9-21(22)17-28(26)12-15-32(16-13-28)27-23(19-34)31-25(18-30-27)33-14-6-5-8-20-7-2-4-11-24(20)33/h1-4,7,9-11,18,26,34H,5-6,8,12-17,19,29H2/t26-/m1/s1
InChIKeyONOQQSNHECRCSR-AREMUKBSSA-N
MW455.61 g/mol
LogP4.29
Rot. Bonds3

About [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrazin-2-yl]methanol

[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrazin-2-yl]methanol (PubChem CID 139524099) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrazin-2-yl]methanol.

Molecular Properties

Compound Name[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrazin-2-yl]methanol
PubChem CID139524099
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC Name[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrazin-2-yl]methanol
SMILESN[C@@H]1c2ccccc2CC12CCN(c1ncc(N3CCCCc4ccccc43)nc1CO)CC2
InChIInChI=1S/C28H33N5O/c29-26-22-10-3-1-9-21(22)17-28(26)12-15-32(16-13-28)27-23(19-34)31-25(18-30-27)33-14-6-5-8-20-7-2-4-11-24(20)33/h1-4,7,9-11,18,26,34H,5-6,8,12-17,19,29H2/t26-/m1/s1
InChIKeyONOQQSNHECRCSR-AREMUKBSSA-N
XLogP4.29
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrazin-2-yl]methanol with MolForge

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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-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrazin-2-yl]methanol?
The IUPAC name of [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrazin-2-yl]methanol (CID 139524099) is [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrazin-2-yl]methanol.
What is the SMILES notation for [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrazin-2-yl]methanol?
The canonical SMILES for [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrazin-2-yl]methanol is N[C@@H]1c2ccccc2CC12CCN(c1ncc(N3CCCCc4ccccc43)nc1CO)CC2.
What is the InChIKey of [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrazin-2-yl]methanol?
The InChIKey is ONOQQSNHECRCSR-AREMUKBSSA-N. The full InChI is InChI=1S/C28H33N5O/c29-26-22-10-3-1-9-21(22)17-28(26)12-15-32(16-13-28)27-23(19-34)31-25(18-30-27)33-14-6-5-8-20-7-2-4-11-24(20)33/h1-4,7,9-11,18,26,34H,5-6,8,12-17,19,29H2/t26-/m1/s1.
What are the key properties of [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrazin-2-yl]methanol?
[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrazin-2-yl]methanol has a molecular weight of 455.61 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 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-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrazin-2-yl]methanol is sourced from PubChem (CID 139524099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).