[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

C32H33N3O3 — CID 23993274

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 23993274) has the molecular formula C32H33N3O3 and a molecular weight of 507.63 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

• Compound Name: [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
• PubChem CID: 23993274
• Molecular Formula: C32H33N3O3
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.25
• IUPAC Name: [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
• SMILES: Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C32H33N3O3/c1-21(2)24-14-9-10-22(3)31(24)34-29(36)20-38-32(37)30-25-13-7-8-15-27(25)33-28-16-17-35(19-26(28)30)18-23-11-5-4-6-12-23/h4-15,21H,16-20H2,1-3H3,(H,34,36)
• InChIKey: JQKWRGZZCCXHOA-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?

The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 23993274) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?

The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2.

What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?

The InChIKey is JQKWRGZZCCXHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O3/c1-21(2)24-14-9-10-22(3)31(24)34-29(36)20-38-32(37)30-25-13-7-8-15-27(25)33-28-16-17-35(19-26(28)30)18-23-11-5-4-6-12-23/h4-15,21H,16-20H2,1-3H3,(H,34,36).

What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 23993274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).