(2-amino-3-pyridinyl)-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone

C29H34N6O3 — CID 110069341

About (2-amino-3-pyridinyl)-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone

(2-amino-3-pyridinyl)-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone (PubChem CID 110069341) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is (2-amino-3-pyridinyl)-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone.

Molecular Properties

• Compound Name: (2-amino-3-pyridinyl)-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
• PubChem CID: 110069341
• Molecular Formula: C29H34N6O3
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.27
• IUPAC Name: (2-amino-3-pyridinyl)-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
• SMILES: Nc1ncccc1C(=O)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1
• InChI: InChI=1S/C29H34N6O3/c30-26-23(8-5-13-33-26)27(36)34-16-11-29(12-17-34)10-4-3-7-22-6-1-2-9-25(22)38-19-18-35(21-29)28(37)24-20-31-14-15-32-24/h1-2,5-6,8-9,13-15,20H,3-4,7,10-12,16-19,21H2,(H2,30,33)
• InChIKey: QUJSRGVLAKTZET-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 114.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-pyridinyl)-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?

The IUPAC name of (2-amino-3-pyridinyl)-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone (CID 110069341) is (2-amino-3-pyridinyl)-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone.

What is the SMILES notation for (2-amino-3-pyridinyl)-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?

The canonical SMILES for (2-amino-3-pyridinyl)-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone is Nc1ncccc1C(=O)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1.

What is the InChIKey of (2-amino-3-pyridinyl)-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?

The InChIKey is QUJSRGVLAKTZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c30-26-23(8-5-13-33-26)27(36)34-16-11-29(12-17-34)10-4-3-7-22-6-1-2-9-25(22)38-19-18-35(21-29)28(37)24-20-31-14-15-32-24/h1-2,5-6,8-9,13-15,20H,3-4,7,10-12,16-19,21H2,(H2,30,33).

What are the key properties of (2-amino-3-pyridinyl)-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?

(2-amino-3-pyridinyl)-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone has a molecular weight of 514.63 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-3-pyridinyl)-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 110069341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).