1-[2-[[4-[5-cyclohexa-1,3-dien-1-yl-2-[2-(methylideneamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-2-en-1-one

C35H35N7O — CID 171563492

About 1-[2-[[4-[5-cyclohexa-1,3-dien-1-yl-2-[2-(methylideneamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-2-en-1-one

1-[2-[[4-[5-cyclohexa-1,3-dien-1-yl-2-[2-(methylideneamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-2-en-1-one (PubChem CID 171563492) has the molecular formula C35H35N7O and a molecular weight of 569.71 g/mol. Its IUPAC name is 1-[2-[[4-[5-cyclohexa-1,3-dien-1-yl-2-[2-(methylideneamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-[[4-[5-cyclohexa-1,3-dien-1-yl-2-[2-(methylideneamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-2-en-1-one
• PubChem CID: 171563492
• Molecular Formula: C35H35N7O
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.29
• IUPAC Name: 1-[2-[[4-[5-cyclohexa-1,3-dien-1-yl-2-[2-(methylideneamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC2(CN(Cc3ccc(-n4c(-c5cccnc5N=C)nc5ccc(C6=CC=CCC6)nc54)cc3)C2)C1
• InChI: InChI=1S/C35H35N7O/c1-3-31(43)41-20-8-18-35(24-41)22-40(23-35)21-25-12-14-27(15-13-25)42-33(28-11-7-19-37-32(28)36-2)39-30-17-16-29(38-34(30)42)26-9-5-4-6-10-26/h3-5,7,9,11-17,19H,1-2,6,8,10,18,20-24H2
• InChIKey: KFVSYNZCNXDEAD-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 79.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[5-cyclohexa-1,3-dien-1-yl-2-[2-(methylideneamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-2-en-1-one?

The IUPAC name of 1-[2-[[4-[5-cyclohexa-1,3-dien-1-yl-2-[2-(methylideneamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-2-en-1-one (CID 171563492) is 1-[2-[[4-[5-cyclohexa-1,3-dien-1-yl-2-[2-(methylideneamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[2-[[4-[5-cyclohexa-1,3-dien-1-yl-2-[2-(methylideneamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-2-en-1-one?

The canonical SMILES for 1-[2-[[4-[5-cyclohexa-1,3-dien-1-yl-2-[2-(methylideneamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-2-en-1-one is C=CC(=O)N1CCCC2(CN(Cc3ccc(-n4c(-c5cccnc5N=C)nc5ccc(C6=CC=CCC6)nc54)cc3)C2)C1.

What is the InChIKey of 1-[2-[[4-[5-cyclohexa-1,3-dien-1-yl-2-[2-(methylideneamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-2-en-1-one?

The InChIKey is KFVSYNZCNXDEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O/c1-3-31(43)41-20-8-18-35(24-41)22-40(23-35)21-25-12-14-27(15-13-25)42-33(28-11-7-19-37-32(28)36-2)39-30-17-16-29(38-34(30)42)26-9-5-4-6-10-26/h3-5,7,9,11-17,19H,1-2,6,8,10,18,20-24H2.

What are the key properties of 1-[2-[[4-[5-cyclohexa-1,3-dien-1-yl-2-[2-(methylideneamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-2-en-1-one?

1-[2-[[4-[5-cyclohexa-1,3-dien-1-yl-2-[2-(methylideneamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-2-en-1-one has a molecular weight of 569.71 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-[5-cyclohexa-1,3-dien-1-yl-2-[2-(methylideneamino)-3-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[3.5]nonan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 171563492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).