trans-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (1S,3S)-3-aminocyclohexane-1-carboxylate

C28H31ClN2O6 — CID 156840271

About trans-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (1S,3S)-3-aminocyclohexane-1-carboxylate

trans-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (1S,3S)-3-aminocyclohexane-1-carboxylate (PubChem CID 156840271) has the molecular formula C28H31ClN2O6 and a molecular weight of 527.02 g/mol. Its IUPAC name is trans-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (1S,3S)-3-aminocyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: trans-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (1S,3S)-3-aminocyclohexane-1-carboxylate
• PubChem CID: 156840271
• Molecular Formula: C28H31ClN2O6
• Molecular Weight: 527.02 g/mol
• Exact Mass: 526.19
• IUPAC Name: trans-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (1S,3S)-3-aminocyclohexane-1-carboxylate
• SMILES: CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](OC(=O)[C@H]2CCC[C@H](N)C2)C1
• InChI: InChI=1S/C28H31ClN2O6/c1-31-10-9-18(24(14-31)37-28(35)15-5-4-6-16(30)11-15)25-20(32)12-21(33)26-22(34)13-23(36-27(25)26)17-7-2-3-8-19(17)29/h2-3,7-8,12-13,15-16,18,24,32-33H,4-6,9-11,14,30H2,1H3/t15-,16-,18-,24+/m0/s1
• InChIKey: PQACWNPJXNZZDB-VUNWAWHJSA-N
• XLogP: 4.37
• TPSA: 126.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.02
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of trans-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (1S,3S)-3-aminocyclohexane-1-carboxylate (CID 156840271) is trans-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (1S,3S)-3-aminocyclohexane-1-carboxylate.

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

The canonical SMILES for trans-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (1S,3S)-3-aminocyclohexane-1-carboxylate is CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](OC(=O)[C@H]2CCC[C@H](N)C2)C1.

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

The InChIKey is PQACWNPJXNZZDB-VUNWAWHJSA-N. The full InChI is InChI=1S/C28H31ClN2O6/c1-31-10-9-18(24(14-31)37-28(35)15-5-4-6-16(30)11-15)25-20(32)12-21(33)26-22(34)13-23(36-27(25)26)17-7-2-3-8-19(17)29/h2-3,7-8,12-13,15-16,18,24,32-33H,4-6,9-11,14,30H2,1H3/t15-,16-,18-,24+/m0/s1.

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

trans-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (1S,3S)-3-aminocyclohexane-1-carboxylate has a molecular weight of 527.02 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (1S,3S)-3-aminocyclohexane-1-carboxylate is sourced from PubChem (CID 156840271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).