methyl (4S)-6-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C25H25ClN2O4 — CID 1289733

About methyl (4S)-6-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

methyl (4S)-6-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 1289733) has the molecular formula C25H25ClN2O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is methyl (4S)-6-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-6-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
• PubChem CID: 1289733
• Molecular Formula: C25H25ClN2O4
• Molecular Weight: 452.94 g/mol
• Exact Mass: 452.15
• IUPAC Name: methyl (4S)-6-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
• SMILES: COC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc(C)cc(COc2ccc(Cl)cc2C)c1C
• InChI: InChI=1S/C25H25ClN2O4/c1-13-8-17(12-31-21-7-6-18(26)10-14(21)2)15(3)19(9-13)23-20(11-27)24(28)32-16(4)22(23)25(29)30-5/h6-10,23H,12,28H2,1-5H3/t23-/m0/s1
• InChIKey: DKUAPTMWDRPSDN-QHCPKHFHSA-N
• XLogP: 5.10
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.94
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?

The IUPAC name of methyl (4S)-6-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 1289733) is methyl (4S)-6-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

What is the SMILES notation for methyl (4S)-6-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?

The canonical SMILES for methyl (4S)-6-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc(C)cc(COc2ccc(Cl)cc2C)c1C.

What is the InChIKey of methyl (4S)-6-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?

The InChIKey is DKUAPTMWDRPSDN-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25ClN2O4/c1-13-8-17(12-31-21-7-6-18(26)10-14(21)2)15(3)19(9-13)23-20(11-27)24(28)32-16(4)22(23)25(29)30-5/h6-10,23H,12,28H2,1-5H3/t23-/m0/s1.

What are the key properties of methyl (4S)-6-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?

methyl (4S)-6-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 452.94 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-6-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 1289733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).