methyl 3-chloro-4-[(4R)-6-(4-chlorophenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydropyrano[2,3-b]pyridin-7-yl]benzoate

C29H30Cl2N2O5 — CID 67019957

About methyl 3-chloro-4-[(4R)-6-(4-chlorophenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydropyrano[2,3-b]pyridin-7-yl]benzoate

methyl 3-chloro-4-[(4R)-6-(4-chlorophenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydropyrano[2,3-b]pyridin-7-yl]benzoate (PubChem CID 67019957) has the molecular formula C29H30Cl2N2O5 and a molecular weight of 557.47 g/mol. Its IUPAC name is methyl 3-chloro-4-[(4R)-6-(4-chlorophenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydropyrano[2,3-b]pyridin-7-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-chloro-4-[(4R)-6-(4-chlorophenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydropyrano[2,3-b]pyridin-7-yl]benzoate
• PubChem CID: 67019957
• Molecular Formula: C29H30Cl2N2O5
• Molecular Weight: 557.47 g/mol
• Exact Mass: 556.15
• IUPAC Name: methyl 3-chloro-4-[(4R)-6-(4-chlorophenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydropyrano[2,3-b]pyridin-7-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2nc3c(cc2-c2ccc(Cl)cc2)[C@H](NC(=O)OC(C)(C)C)CC(C)(C)O3)c(Cl)c1
• InChI: InChI=1S/C29H30Cl2N2O5/c1-28(2,3)38-27(35)32-23-15-29(4,5)37-25-21(23)14-20(16-7-10-18(30)11-8-16)24(33-25)19-12-9-17(13-22(19)31)26(34)36-6/h7-14,23H,15H2,1-6H3,(H,32,35)/t23-/m1/s1
• InChIKey: AFUXPCYMJMOJJL-HSZRJFAPSA-N
• XLogP: 7.64
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.47
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[(4R)-6-(4-chlorophenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydropyrano[2,3-b]pyridin-7-yl]benzoate?

The IUPAC name of methyl 3-chloro-4-[(4R)-6-(4-chlorophenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydropyrano[2,3-b]pyridin-7-yl]benzoate (CID 67019957) is methyl 3-chloro-4-[(4R)-6-(4-chlorophenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydropyrano[2,3-b]pyridin-7-yl]benzoate.

What is the SMILES notation for methyl 3-chloro-4-[(4R)-6-(4-chlorophenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydropyrano[2,3-b]pyridin-7-yl]benzoate?

The canonical SMILES for methyl 3-chloro-4-[(4R)-6-(4-chlorophenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydropyrano[2,3-b]pyridin-7-yl]benzoate is COC(=O)c1ccc(-c2nc3c(cc2-c2ccc(Cl)cc2)[C@H](NC(=O)OC(C)(C)C)CC(C)(C)O3)c(Cl)c1.

What is the InChIKey of methyl 3-chloro-4-[(4R)-6-(4-chlorophenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydropyrano[2,3-b]pyridin-7-yl]benzoate?

The InChIKey is AFUXPCYMJMOJJL-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H30Cl2N2O5/c1-28(2,3)38-27(35)32-23-15-29(4,5)37-25-21(23)14-20(16-7-10-18(30)11-8-16)24(33-25)19-12-9-17(13-22(19)31)26(34)36-6/h7-14,23H,15H2,1-6H3,(H,32,35)/t23-/m1/s1.

What are the key properties of methyl 3-chloro-4-[(4R)-6-(4-chlorophenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydropyrano[2,3-b]pyridin-7-yl]benzoate?

methyl 3-chloro-4-[(4R)-6-(4-chlorophenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydropyrano[2,3-b]pyridin-7-yl]benzoate has a molecular weight of 557.47 g/mol, XLogP of 7.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-chloro-4-[(4R)-6-(4-chlorophenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydropyrano[2,3-b]pyridin-7-yl]benzoate is sourced from PubChem (CID 67019957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).