[ethyl-[[3-[7-[3-(3-morpholin-4-ylpropyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoyl]amino] formate

C30H33N5O4 — CID 87510153

About [ethyl-[[3-[7-[3-(3-morpholin-4-ylpropyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoyl]amino] formate

[ethyl-[[3-[7-[3-(3-morpholin-4-ylpropyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoyl]amino] formate (PubChem CID 87510153) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is [ethyl-[[3-[7-[3-(3-morpholin-4-ylpropyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoyl]amino] formate.

Molecular Properties

• Compound Name: [ethyl-[[3-[7-[3-(3-morpholin-4-ylpropyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoyl]amino] formate
• PubChem CID: 87510153
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: [ethyl-[[3-[7-[3-(3-morpholin-4-ylpropyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoyl]amino] formate
• SMILES: CCN(OC=O)C(=O)Nc1cccc(-c2cnc3cc(-c4cccc(CCCN5CCOCC5)c4)ccn23)c1
• InChI: InChI=1S/C30H33N5O4/c1-2-35(39-22-36)30(37)32-27-10-4-9-26(19-27)28-21-31-29-20-25(11-13-34(28)29)24-8-3-6-23(18-24)7-5-12-33-14-16-38-17-15-33/h3-4,6,8-11,13,18-22H,2,5,7,12,14-17H2,1H3,(H,32,37)
• InChIKey: LYEBJKSZNZDCBO-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [ethyl-[[3-[7-[3-(3-morpholin-4-ylpropyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoyl]amino] formate?

The IUPAC name of [ethyl-[[3-[7-[3-(3-morpholin-4-ylpropyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoyl]amino] formate (CID 87510153) is [ethyl-[[3-[7-[3-(3-morpholin-4-ylpropyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoyl]amino] formate.

What is the SMILES notation for [ethyl-[[3-[7-[3-(3-morpholin-4-ylpropyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoyl]amino] formate?

The canonical SMILES for [ethyl-[[3-[7-[3-(3-morpholin-4-ylpropyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoyl]amino] formate is CCN(OC=O)C(=O)Nc1cccc(-c2cnc3cc(-c4cccc(CCCN5CCOCC5)c4)ccn23)c1.

What is the InChIKey of [ethyl-[[3-[7-[3-(3-morpholin-4-ylpropyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoyl]amino] formate?

The InChIKey is LYEBJKSZNZDCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-2-35(39-22-36)30(37)32-27-10-4-9-26(19-27)28-21-31-29-20-25(11-13-34(28)29)24-8-3-6-23(18-24)7-5-12-33-14-16-38-17-15-33/h3-4,6,8-11,13,18-22H,2,5,7,12,14-17H2,1H3,(H,32,37).

What are the key properties of [ethyl-[[3-[7-[3-(3-morpholin-4-ylpropyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoyl]amino] formate?

[ethyl-[[3-[7-[3-(3-morpholin-4-ylpropyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoyl]amino] formate has a molecular weight of 527.63 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [ethyl-[[3-[7-[3-(3-morpholin-4-ylpropyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]carbamoyl]amino] formate is sourced from PubChem (CID 87510153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).