[3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-(5-amino-2,3-dihydroindol-1-yl)methanone

C26H29N7O — CID 170682894

About [3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-(5-amino-2,3-dihydroindol-1-yl)methanone

[3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-(5-amino-2,3-dihydroindol-1-yl)methanone (PubChem CID 170682894) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is [3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-(5-amino-2,3-dihydroindol-1-yl)methanone.

Molecular Properties

• Compound Name: [3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-(5-amino-2,3-dihydroindol-1-yl)methanone
• PubChem CID: 170682894
• Molecular Formula: C26H29N7O
• Molecular Weight: 455.57 g/mol
• Exact Mass: 455.24
• IUPAC Name: [3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-(5-amino-2,3-dihydroindol-1-yl)methanone
• SMILES: Nc1ccc2c(c1)CCN2C(=O)c1ncc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)nc1N
• InChI: InChI=1S/C26H29N7O/c27-18-5-6-20-16(13-18)7-10-33(20)25(34)22-24(29)31-21(15-30-22)32-11-8-26(9-12-32)14-17-3-1-2-4-19(17)23(26)28/h1-6,13,15,23H,7-12,14,27-28H2,(H2,29,31)/t23-/m1/s1
• InChIKey: DNCVFSKVWPWSBI-HSZRJFAPSA-N
• XLogP: 2.69
• TPSA: 127.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.57
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-(5-amino-2,3-dihydroindol-1-yl)methanone?

The IUPAC name of [3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-(5-amino-2,3-dihydroindol-1-yl)methanone (CID 170682894) is [3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-(5-amino-2,3-dihydroindol-1-yl)methanone.

What is the SMILES notation for [3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-(5-amino-2,3-dihydroindol-1-yl)methanone?

The canonical SMILES for [3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-(5-amino-2,3-dihydroindol-1-yl)methanone is Nc1ccc2c(c1)CCN2C(=O)c1ncc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)nc1N.

What is the InChIKey of [3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-(5-amino-2,3-dihydroindol-1-yl)methanone?

The InChIKey is DNCVFSKVWPWSBI-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29N7O/c27-18-5-6-20-16(13-18)7-10-33(20)25(34)22-24(29)31-21(15-30-22)32-11-8-26(9-12-32)14-17-3-1-2-4-19(17)23(26)28/h1-6,13,15,23H,7-12,14,27-28H2,(H2,29,31)/t23-/m1/s1.

What are the key properties of [3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-(5-amino-2,3-dihydroindol-1-yl)methanone?

[3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-(5-amino-2,3-dihydroindol-1-yl)methanone has a molecular weight of 455.57 g/mol, XLogP of 2.69, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-(5-amino-2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 170682894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).