5-acetyl-2-hydroxybenzaldehyde;3-[3-[4-[(4-ethyl-4-propylpiperidin-1-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

C43H46N6O3 — CID 171103361

About 5-acetyl-2-hydroxybenzaldehyde;3-[3-[4-[(4-ethyl-4-propylpiperidin-1-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

5-acetyl-2-hydroxybenzaldehyde;3-[3-[4-[(4-ethyl-4-propylpiperidin-1-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (PubChem CID 171103361) has the molecular formula C43H46N6O3 and a molecular weight of 694.88 g/mol. Its IUPAC name is 5-acetyl-2-hydroxybenzaldehyde;3-[3-[4-[(4-ethyl-4-propylpiperidin-1-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-acetyl-2-hydroxybenzaldehyde;3-[3-[4-[(4-ethyl-4-propylpiperidin-1-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• PubChem CID: 171103361
• Molecular Formula: C43H46N6O3
• Molecular Weight: 694.88 g/mol
• Exact Mass: 694.36
• IUPAC Name: 5-acetyl-2-hydroxybenzaldehyde;3-[3-[4-[(4-ethyl-4-propylpiperidin-1-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• SMILES: CC(=O)c1ccc(O)c(C=O)c1.CCCC1(CC)CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)CC1
• InChI: InChI=1S/C34H38N6.C9H8O3/c1-3-18-34(4-2)19-22-39(23-20-34)24-25-12-14-27(15-13-25)40-32(28-11-8-21-36-31(28)35)38-30-17-16-29(37-33(30)40)26-9-6-5-7-10-26;1-6(11)7-2-3-9(12)8(4-7)5-10/h5-17,21H,3-4,18-20,22-24H2,1-2H3,(H2,35,36);2-5,12H,1H3
• InChIKey: SQDDCQMKAKDWGU-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 127.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.88
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-hydroxybenzaldehyde;3-[3-[4-[(4-ethyl-4-propylpiperidin-1-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The IUPAC name of 5-acetyl-2-hydroxybenzaldehyde;3-[3-[4-[(4-ethyl-4-propylpiperidin-1-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (CID 171103361) is 5-acetyl-2-hydroxybenzaldehyde;3-[3-[4-[(4-ethyl-4-propylpiperidin-1-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

What is the SMILES notation for 5-acetyl-2-hydroxybenzaldehyde;3-[3-[4-[(4-ethyl-4-propylpiperidin-1-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The canonical SMILES for 5-acetyl-2-hydroxybenzaldehyde;3-[3-[4-[(4-ethyl-4-propylpiperidin-1-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is CC(=O)c1ccc(O)c(C=O)c1.CCCC1(CC)CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)CC1.

What is the InChIKey of 5-acetyl-2-hydroxybenzaldehyde;3-[3-[4-[(4-ethyl-4-propylpiperidin-1-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The InChIKey is SQDDCQMKAKDWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6.C9H8O3/c1-3-18-34(4-2)19-22-39(23-20-34)24-25-12-14-27(15-13-25)40-32(28-11-8-21-36-31(28)35)38-30-17-16-29(37-33(30)40)26-9-6-5-7-10-26;1-6(11)7-2-3-9(12)8(4-7)5-10/h5-17,21H,3-4,18-20,22-24H2,1-2H3,(H2,35,36);2-5,12H,1H3.

What are the key properties of 5-acetyl-2-hydroxybenzaldehyde;3-[3-[4-[(4-ethyl-4-propylpiperidin-1-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

5-acetyl-2-hydroxybenzaldehyde;3-[3-[4-[(4-ethyl-4-propylpiperidin-1-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine has a molecular weight of 694.88 g/mol, XLogP of 8.93, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-2-hydroxybenzaldehyde;3-[3-[4-[(4-ethyl-4-propylpiperidin-1-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is sourced from PubChem (CID 171103361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).