1-[9-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]prop-2-en-1-one

C36H39N7O — CID 171563304

About 1-[9-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]prop-2-en-1-one

1-[9-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]prop-2-en-1-one (PubChem CID 171563304) has the molecular formula C36H39N7O and a molecular weight of 585.76 g/mol. Its IUPAC name is 1-[9-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[9-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]prop-2-en-1-one
• PubChem CID: 171563304
• Molecular Formula: C36H39N7O
• Molecular Weight: 585.76 g/mol
• Exact Mass: 585.32
• IUPAC Name: 1-[9-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC2(CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(C6=CCCC=C6)nc54)cc3)CC2)C1
• InChI: InChI=1S/C36H39N7O/c1-2-32(44)42-21-7-17-36(25-42)18-22-41(23-19-36)24-26-11-13-28(14-12-26)43-34(29-10-6-20-38-33(29)37)40-31-16-15-30(39-35(31)43)27-8-4-3-5-9-27/h2,4,6,8-16,20H,1,3,5,7,17-19,21-25H2,(H2,37,38)
• InChIKey: WZQQJBBOLWCLPK-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 93.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.76
LogP ≤ 5	6.19
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-[9-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[9-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]prop-2-en-1-one (CID 171563304) is 1-[9-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[9-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[9-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]prop-2-en-1-one is C=CC(=O)N1CCCC2(CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(C6=CCCC=C6)nc54)cc3)CC2)C1.

What is the InChIKey of 1-[9-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]prop-2-en-1-one?

The InChIKey is WZQQJBBOLWCLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O/c1-2-32(44)42-21-7-17-36(25-42)18-22-41(23-19-36)24-26-11-13-28(14-12-26)43-34(29-10-6-20-38-33(29)37)40-31-16-15-30(39-35(31)43)27-8-4-3-5-9-27/h2,4,6,8-16,20H,1,3,5,7,17-19,21-25H2,(H2,37,38).

What are the key properties of 1-[9-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]prop-2-en-1-one?

1-[9-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]prop-2-en-1-one has a molecular weight of 585.76 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 171563304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).