[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] (2S)-2-(aminomethyl)piperidine-1-carboxylate

C28H32ClN3O6 — CID 156840316

About [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] (2S)-2-(aminomethyl)piperidine-1-carboxylate

[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] (2S)-2-(aminomethyl)piperidine-1-carboxylate (PubChem CID 156840316) has the molecular formula C28H32ClN3O6 and a molecular weight of 542.03 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] (2S)-2-(aminomethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] (2S)-2-(aminomethyl)piperidine-1-carboxylate
• PubChem CID: 156840316
• Molecular Formula: C28H32ClN3O6
• Molecular Weight: 542.03 g/mol
• Exact Mass: 541.20
• IUPAC Name: [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] (2S)-2-(aminomethyl)piperidine-1-carboxylate
• SMILES: CN1CC[C@H](c2c(OC(=O)N3CCCC[C@H]3CN)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
• InChI: InChI=1S/C28H32ClN3O6/c1-31-11-9-18(22(35)15-31)25-24(38-28(36)32-10-5-4-6-16(32)14-30)13-21(34)26-20(33)12-23(37-27(25)26)17-7-2-3-8-19(17)29/h2-3,7-8,12-13,16,18,22,34-35H,4-6,9-11,14-15,30H2,1H3/t16-,18-,22+/m0/s1
• InChIKey: DPBIHYHIXCXHSI-SGXKBVARSA-N
• XLogP: 3.91
• TPSA: 129.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.03
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] (2S)-2-(aminomethyl)piperidine-1-carboxylate?

The IUPAC name of [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] (2S)-2-(aminomethyl)piperidine-1-carboxylate (CID 156840316) is [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] (2S)-2-(aminomethyl)piperidine-1-carboxylate.

What is the SMILES notation for [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] (2S)-2-(aminomethyl)piperidine-1-carboxylate?

The canonical SMILES for [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] (2S)-2-(aminomethyl)piperidine-1-carboxylate is CN1CC[C@H](c2c(OC(=O)N3CCCC[C@H]3CN)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1.

What is the InChIKey of [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] (2S)-2-(aminomethyl)piperidine-1-carboxylate?

The InChIKey is DPBIHYHIXCXHSI-SGXKBVARSA-N. The full InChI is InChI=1S/C28H32ClN3O6/c1-31-11-9-18(22(35)15-31)25-24(38-28(36)32-10-5-4-6-16(32)14-30)13-21(34)26-20(33)12-23(37-27(25)26)17-7-2-3-8-19(17)29/h2-3,7-8,12-13,16,18,22,34-35H,4-6,9-11,14-15,30H2,1H3/t16-,18-,22+/m0/s1.

What are the key properties of [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] (2S)-2-(aminomethyl)piperidine-1-carboxylate?

[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] (2S)-2-(aminomethyl)piperidine-1-carboxylate has a molecular weight of 542.03 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] (2S)-2-(aminomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 156840316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).