1-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl]piperidine-4-carboxylic acid;dihydrochloride

C27H31Cl3N2O6 — CID 156840350

About 1-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl]piperidine-4-carboxylic acid;dihydrochloride

1-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl]piperidine-4-carboxylic acid;dihydrochloride (PubChem CID 156840350) has the molecular formula C27H31Cl3N2O6 and a molecular weight of 585.91 g/mol. Its IUPAC name is 1-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl]piperidine-4-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl]piperidine-4-carboxylic acid;dihydrochloride
• PubChem CID: 156840350
• Molecular Formula: C27H31Cl3N2O6
• Molecular Weight: 585.91 g/mol
• Exact Mass: 584.12
• IUPAC Name: 1-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl]piperidine-4-carboxylic acid;dihydrochloride
• SMILES: CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](N2CCC(C(=O)O)CC2)C1.Cl.Cl
• InChI: InChI=1S/C27H29ClN2O6.2ClH/c1-29-9-8-17(19(14-29)30-10-6-15(7-11-30)27(34)35)24-20(31)12-21(32)25-22(33)13-23(36-26(24)25)16-4-2-3-5-18(16)28;;/h2-5,12-13,15,17,19,31-32H,6-11,14H2,1H3,(H,34,35);2*1H/t17-,19+;;/m0../s1
• InChIKey: SXRLVZRBZOHKED-UKWJXJBFSA-N
• XLogP: 4.95
• TPSA: 114.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.91
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl]piperidine-4-carboxylic acid;dihydrochloride?

The IUPAC name of 1-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl]piperidine-4-carboxylic acid;dihydrochloride (CID 156840350) is 1-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl]piperidine-4-carboxylic acid;dihydrochloride.

What is the SMILES notation for 1-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl]piperidine-4-carboxylic acid;dihydrochloride?

The canonical SMILES for 1-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl]piperidine-4-carboxylic acid;dihydrochloride is CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](N2CCC(C(=O)O)CC2)C1.Cl.Cl.

What is the InChIKey of 1-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl]piperidine-4-carboxylic acid;dihydrochloride?

The InChIKey is SXRLVZRBZOHKED-UKWJXJBFSA-N. The full InChI is InChI=1S/C27H29ClN2O6.2ClH/c1-29-9-8-17(19(14-29)30-10-6-15(7-11-30)27(34)35)24-20(31)12-21(32)25-22(33)13-23(36-26(24)25)16-4-2-3-5-18(16)28;;/h2-5,12-13,15,17,19,31-32H,6-11,14H2,1H3,(H,34,35);2*1H/t17-,19+;;/m0../s1.

What are the key properties of 1-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl]piperidine-4-carboxylic acid;dihydrochloride?

1-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl]piperidine-4-carboxylic acid;dihydrochloride has a molecular weight of 585.91 g/mol, XLogP of 4.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl]piperidine-4-carboxylic acid;dihydrochloride is sourced from PubChem (CID 156840350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).