methyl 2-[azepan-4-yl-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]oxycarbonylamino]acetate

C31H36ClN3O8 — CID 156840352

About methyl 2-[azepan-4-yl-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]oxycarbonylamino]acetate

methyl 2-[azepan-4-yl-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]oxycarbonylamino]acetate (PubChem CID 156840352) has the molecular formula C31H36ClN3O8 and a molecular weight of 614.10 g/mol. Its IUPAC name is methyl 2-[azepan-4-yl-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]oxycarbonylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[azepan-4-yl-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]oxycarbonylamino]acetate
• PubChem CID: 156840352
• Molecular Formula: C31H36ClN3O8
• Molecular Weight: 614.10 g/mol
• Exact Mass: 613.22
• IUPAC Name: methyl 2-[azepan-4-yl-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]oxycarbonylamino]acetate
• SMILES: COC(=O)CN(C(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3Cl)oc2c1[C@H]1CCN(C)C[C@H]1O)C1CCCNCC1
• InChI: InChI=1S/C31H36ClN3O8/c1-34-13-10-20(24(38)16-34)28-26(43-31(40)35(17-27(39)41-2)18-6-5-11-33-12-9-18)15-23(37)29-22(36)14-25(42-30(28)29)19-7-3-4-8-21(19)32/h3-4,7-8,14-15,18,20,24,33,37-38H,5-6,9-13,16-17H2,1-2H3/t18?,20-,24+/m0/s1
• InChIKey: VYSVIZXXEYOLHT-XYJFARLGSA-N
• XLogP: 3.71
• TPSA: 141.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.10
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[azepan-4-yl-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]oxycarbonylamino]acetate?

The IUPAC name of methyl 2-[azepan-4-yl-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]oxycarbonylamino]acetate (CID 156840352) is methyl 2-[azepan-4-yl-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]oxycarbonylamino]acetate.

What is the SMILES notation for methyl 2-[azepan-4-yl-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]oxycarbonylamino]acetate?

The canonical SMILES for methyl 2-[azepan-4-yl-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]oxycarbonylamino]acetate is COC(=O)CN(C(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3Cl)oc2c1[C@H]1CCN(C)C[C@H]1O)C1CCCNCC1.

What is the InChIKey of methyl 2-[azepan-4-yl-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]oxycarbonylamino]acetate?

The InChIKey is VYSVIZXXEYOLHT-XYJFARLGSA-N. The full InChI is InChI=1S/C31H36ClN3O8/c1-34-13-10-20(24(38)16-34)28-26(43-31(40)35(17-27(39)41-2)18-6-5-11-33-12-9-18)15-23(37)29-22(36)14-25(42-30(28)29)19-7-3-4-8-21(19)32/h3-4,7-8,14-15,18,20,24,33,37-38H,5-6,9-13,16-17H2,1-2H3/t18?,20-,24+/m0/s1.

What are the key properties of methyl 2-[azepan-4-yl-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]oxycarbonylamino]acetate?

methyl 2-[azepan-4-yl-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]oxycarbonylamino]acetate has a molecular weight of 614.10 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[azepan-4-yl-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]oxycarbonylamino]acetate is sourced from PubChem (CID 156840352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).