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

C37H41N7O — CID 171563378

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

1-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one;ethane (PubChem CID 171563378) has the molecular formula C37H41N7O and a molecular weight of 599.78 g/mol. Its IUPAC name is 1-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one;ethane.

Molecular Properties

• Compound Name: 1-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one;ethane
• PubChem CID: 171563378
• Molecular Formula: C37H41N7O
• Molecular Weight: 599.78 g/mol
• Exact Mass: 599.34
• IUPAC Name: 1-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one;ethane
• SMILES: C=CC(=O)N1CCC2(CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)CC2)C1.CC
• InChI: InChI=1S/C35H35N7O.C2H6/c1-2-31(43)41-22-18-35(24-41)16-20-40(21-17-35)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;1-2/h2-15,19H,1,16-18,20-24H2,(H2,36,37);1-2H3
• InChIKey: BBFPVHSXWAYELW-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 93.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.78
LogP ≤ 5	6.76
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-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one;ethane?

The IUPAC name of 1-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one;ethane (CID 171563378) is 1-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one;ethane.

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

The canonical SMILES for 1-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one;ethane is C=CC(=O)N1CCC2(CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)CC2)C1.CC.

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

The InChIKey is BBFPVHSXWAYELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O.C2H6/c1-2-31(43)41-22-18-35(24-41)16-20-40(21-17-35)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;1-2/h2-15,19H,1,16-18,20-24H2,(H2,36,37);1-2H3.

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

1-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one;ethane has a molecular weight of 599.78 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one;ethane is sourced from PubChem (CID 171563378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).