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

C29H30N6O2 — CID 157023160

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

[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(5-methoxybenzimidazol-1-yl)prop-1-ynyl]pyrazin-2-yl]methanol (PubChem CID 157023160) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(5-methoxybenzimidazol-1-yl)prop-1-ynyl]pyrazin-2-yl]methanol.

Molecular Properties

• Compound Name: [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(5-methoxybenzimidazol-1-yl)prop-1-ynyl]pyrazin-2-yl]methanol
• PubChem CID: 157023160
• Molecular Formula: C29H30N6O2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.24
• IUPAC Name: [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(5-methoxybenzimidazol-1-yl)prop-1-ynyl]pyrazin-2-yl]methanol
• SMILES: COc1ccc2c(c1)ncn2CC#Cc1cnc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)c(CO)n1
• InChI: InChI=1S/C29H30N6O2/c1-37-22-8-9-26-24(15-22)32-19-35(26)12-4-6-21-17-31-28(25(18-36)33-21)34-13-10-29(11-14-34)16-20-5-2-3-7-23(20)27(29)30/h2-3,5,7-9,15,17,19,27,36H,10-14,16,18,30H2,1H3/t27-/m1/s1
• InChIKey: HWFVOELWSGMYDS-HHHXNRCGSA-N
• XLogP: 3.22
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(5-methoxybenzimidazol-1-yl)prop-1-ynyl]pyrazin-2-yl]methanol?

The IUPAC name of [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(5-methoxybenzimidazol-1-yl)prop-1-ynyl]pyrazin-2-yl]methanol (CID 157023160) is [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(5-methoxybenzimidazol-1-yl)prop-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-(5-methoxybenzimidazol-1-yl)prop-1-ynyl]pyrazin-2-yl]methanol?

The canonical SMILES for [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(5-methoxybenzimidazol-1-yl)prop-1-ynyl]pyrazin-2-yl]methanol is COc1ccc2c(c1)ncn2CC#Cc1cnc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)c(CO)n1.

What is the InChIKey of [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(5-methoxybenzimidazol-1-yl)prop-1-ynyl]pyrazin-2-yl]methanol?

The InChIKey is HWFVOELWSGMYDS-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-37-22-8-9-26-24(15-22)32-19-35(26)12-4-6-21-17-31-28(25(18-36)33-21)34-13-10-29(11-14-34)16-20-5-2-3-7-23(20)27(29)30/h2-3,5,7-9,15,17,19,27,36H,10-14,16,18,30H2,1H3/t27-/m1/s1.

What are the key properties of [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(5-methoxybenzimidazol-1-yl)prop-1-ynyl]pyrazin-2-yl]methanol?

[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(5-methoxybenzimidazol-1-yl)prop-1-ynyl]pyrazin-2-yl]methanol has a molecular weight of 494.60 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-(5-methoxybenzimidazol-1-yl)prop-1-ynyl]pyrazin-2-yl]methanol is sourced from PubChem (CID 157023160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).