[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate

C28H32N2O5 — CID 51695382

About [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate

[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate (PubChem CID 51695382) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
• PubChem CID: 51695382
• Molecular Formula: C28H32N2O5
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.23
• IUPAC Name: [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
• SMILES: COc1ccc(-c2cc(C(=O)OCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c3ccccc3n2)cc1OC
• InChI: InChI=1S/C28H32N2O5/c1-17-8-7-11-22(18(17)2)30-27(31)16-35-28(32)21-15-24(29-23-10-6-5-9-20(21)23)19-12-13-25(33-3)26(14-19)34-4/h5-6,9-10,12-15,17-18,22H,7-8,11,16H2,1-4H3,(H,30,31)/t17-,18-,22-/m1/s1
• InChIKey: BRMXLFJDQCEFHB-JBYIUTFZSA-N
• XLogP: 5.02
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?

The IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate (CID 51695382) is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate.

What is the SMILES notation for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?

The canonical SMILES for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate is COc1ccc(-c2cc(C(=O)OCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c3ccccc3n2)cc1OC.

What is the InChIKey of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?

The InChIKey is BRMXLFJDQCEFHB-JBYIUTFZSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-17-8-7-11-22(18(17)2)30-27(31)16-35-28(32)21-15-24(29-23-10-6-5-9-20(21)23)19-12-13-25(33-3)26(14-19)34-4/h5-6,9-10,12-15,17-18,22H,7-8,11,16H2,1-4H3,(H,30,31)/t17-,18-,22-/m1/s1.

What are the key properties of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?

[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate has a molecular weight of 476.57 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 51695382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).