[4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-1-carboxylate

C33H35N3O2 — CID 42658968

About [4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-1-carboxylate

[4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-1-carboxylate (PubChem CID 42658968) has the molecular formula C33H35N3O2 and a molecular weight of 505.66 g/mol. Its IUPAC name is [4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-1-carboxylate
• PubChem CID: 42658968
• Molecular Formula: C33H35N3O2
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.27
• IUPAC Name: [4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-1-carboxylate
• SMILES: Cc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccc(OC(=O)c4cccc5ccccc45)cc3)nc2c1
• InChI: InChI=1S/C33H35N3O2/c1-22-18-19-36-28(20-22)34-29(30(36)35-33(5,6)21-32(2,3)4)24-14-16-25(17-15-24)38-31(37)27-13-9-11-23-10-7-8-12-26(23)27/h7-20,35H,21H2,1-6H3
• InChIKey: DVKBAJWYGQNJID-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 55.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-1-carboxylate?

The IUPAC name of [4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-1-carboxylate (CID 42658968) is [4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-1-carboxylate.

What is the SMILES notation for [4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-1-carboxylate?

The canonical SMILES for [4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-1-carboxylate is Cc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccc(OC(=O)c4cccc5ccccc45)cc3)nc2c1.

What is the InChIKey of [4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-1-carboxylate?

The InChIKey is DVKBAJWYGQNJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O2/c1-22-18-19-36-28(20-22)34-29(30(36)35-33(5,6)21-32(2,3)4)24-14-16-25(17-15-24)38-31(37)27-13-9-11-23-10-7-8-12-26(23)27/h7-20,35H,21H2,1-6H3.

What are the key properties of [4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-1-carboxylate?

[4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-1-carboxylate has a molecular weight of 505.66 g/mol, XLogP of 8.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 42658968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).