4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxybenzaldehyde

C37H37N7O2 — CID 171103385

About 4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxybenzaldehyde

4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxybenzaldehyde (PubChem CID 171103385) has the molecular formula C37H37N7O2 and a molecular weight of 611.75 g/mol. Its IUPAC name is 4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxybenzaldehyde.

Molecular Properties

• Compound Name: 4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxybenzaldehyde
• PubChem CID: 171103385
• Molecular Formula: C37H37N7O2
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.30
• IUPAC Name: 4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxybenzaldehyde
• SMILES: C/C=C\C(=C/C)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CCC5(C4)CN(c4ccc(C=O)c(O)c4)C5)cc3)c2n1
• InChI: InChI=1S/C37H37N7O2/c1-3-6-26(4-2)31-14-15-32-36(40-31)44(35(41-32)30-7-5-17-39-34(30)38)28-11-8-25(9-12-28)20-42-18-16-37(22-42)23-43(24-37)29-13-10-27(21-45)33(46)19-29/h3-15,17,19,21,46H,16,18,20,22-24H2,1-2H3,(H2,38,39)/b6-3-,26-4+
• InChIKey: PYFMVJFUWSCACM-FGXLLKJISA-N
• XLogP: 6.27
• TPSA: 113.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxybenzaldehyde?

The IUPAC name of 4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxybenzaldehyde (CID 171103385) is 4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxybenzaldehyde.

What is the SMILES notation for 4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxybenzaldehyde?

The canonical SMILES for 4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxybenzaldehyde is C/C=C\C(=C/C)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CCC5(C4)CN(c4ccc(C=O)c(O)c4)C5)cc3)c2n1.

What is the InChIKey of 4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxybenzaldehyde?

The InChIKey is PYFMVJFUWSCACM-FGXLLKJISA-N. The full InChI is InChI=1S/C37H37N7O2/c1-3-6-26(4-2)31-14-15-32-36(40-31)44(35(41-32)30-7-5-17-39-34(30)38)28-11-8-25(9-12-28)20-42-18-16-37(22-42)23-43(24-37)29-13-10-27(21-45)33(46)19-29/h3-15,17,19,21,46H,16,18,20,22-24H2,1-2H3,(H2,38,39)/b6-3-,26-4+.

What are the key properties of 4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxybenzaldehyde?

4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxybenzaldehyde has a molecular weight of 611.75 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-2-hydroxybenzaldehyde is sourced from PubChem (CID 171103385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).