1-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one

C35H35N7O — CID 171563322

About 1-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one

1-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one (PubChem CID 171563322) has the molecular formula C35H35N7O and a molecular weight of 569.71 g/mol. Its IUPAC name is 1-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one
• PubChem CID: 171563322
• Molecular Formula: C35H35N7O
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.29
• IUPAC Name: 1-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC2(CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)C2)CC1
• InChI: InChI=1S/C35H35N7O/c1-2-31(43)41-21-17-35(18-22-41)16-20-40(24-35)23-25-10-12-27(13-11-25)42-33(28-9-6-19-37-32(28)36)39-30-15-14-29(38-34(30)42)26-7-4-3-5-8-26/h2-15,19H,1,16-18,20-24H2,(H2,36,37)
• InChIKey: VMNYMZPFVSBNCR-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 93.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one?

The IUPAC name of 1-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one (CID 171563322) is 1-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one?

The canonical SMILES for 1-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one is C=CC(=O)N1CCC2(CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)C2)CC1.

What is the InChIKey of 1-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one?

The InChIKey is VMNYMZPFVSBNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O/c1-2-31(43)41-21-17-35(18-22-41)16-20-40(24-35)23-25-10-12-27(13-11-25)42-33(28-9-6-19-37-32(28)36)39-30-15-14-29(38-34(30)42)26-7-4-3-5-8-26/h2-15,19H,1,16-18,20-24H2,(H2,36,37).

What are the key properties of 1-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one?

1-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one has a molecular weight of 569.71 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 171563322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).