methyl (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate

C36H38N2O8 — CID 100624061

About methyl (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate

methyl (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate (PubChem CID 100624061) has the molecular formula C36H38N2O8 and a molecular weight of 626.71 g/mol. Its IUPAC name is methyl (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate
• PubChem CID: 100624061
• Molecular Formula: C36H38N2O8
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.26
• IUPAC Name: methyl (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate
• SMILES: COC(=O)C[C@@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O
• InChI: InChI=1S/C36H38N2O8/c1-43-27-10-6-23(7-11-27)14-15-45-28-12-8-25(9-13-28)30(18-34(41)44-2)36-35(42)32(39)17-29(46-36)22-37-19-24-16-26(21-37)31-4-3-5-33(40)38(31)20-24/h3-13,17,24,26,30,42H,14-16,18-22H2,1-2H3/t24-,26+,30+/m1/s1
• InChIKey: MQZPECKMYWZKQG-QVNGGLPSSA-N
• XLogP: 4.45
• TPSA: 120.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate?

The IUPAC name of methyl (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate (CID 100624061) is methyl (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate?

The canonical SMILES for methyl (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate is COC(=O)C[C@@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O.

What is the InChIKey of methyl (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate?

The InChIKey is MQZPECKMYWZKQG-QVNGGLPSSA-N. The full InChI is InChI=1S/C36H38N2O8/c1-43-27-10-6-23(7-11-27)14-15-45-28-12-8-25(9-13-28)30(18-34(41)44-2)36-35(42)32(39)17-29(46-36)22-37-19-24-16-26(21-37)31-4-3-5-33(40)38(31)20-24/h3-13,17,24,26,30,42H,14-16,18-22H2,1-2H3/t24-,26+,30+/m1/s1.

What are the key properties of methyl (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate?

methyl (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate has a molecular weight of 626.71 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 100624061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).