methyl 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-(7-methoxy-1,3-benzodioxol-5-yl)propanoate

C29H30N2O9 — CID 102565061

About methyl 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-(7-methoxy-1,3-benzodioxol-5-yl)propanoate

methyl 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-(7-methoxy-1,3-benzodioxol-5-yl)propanoate (PubChem CID 102565061) has the molecular formula C29H30N2O9 and a molecular weight of 550.56 g/mol. Its IUPAC name is methyl 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-(7-methoxy-1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

• Compound Name: methyl 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-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
• PubChem CID: 102565061
• Molecular Formula: C29H30N2O9
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.20
• IUPAC Name: methyl 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-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
• SMILES: COC(=O)CC(c1cc(OC)c2c(c1)OCO2)c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O
• InChI: InChI=1S/C29H30N2O9/c1-36-23-7-17(8-24-29(23)39-15-38-24)20(10-26(34)37-2)28-27(35)22(32)9-19(40-28)14-30-11-16-6-18(13-30)21-4-3-5-25(33)31(21)12-16/h3-5,7-9,16,18,20,35H,6,10-15H2,1-2H3/t16-,18+,20?/m1/s1
• InChIKey: NQOPXAFKSVKFNL-MARPTJLWSA-N
• XLogP: 2.56
• TPSA: 129.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 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-(7-methoxy-1,3-benzodioxol-5-yl)propanoate?

The IUPAC name of methyl 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-(7-methoxy-1,3-benzodioxol-5-yl)propanoate (CID 102565061) is methyl 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-(7-methoxy-1,3-benzodioxol-5-yl)propanoate.

What is the SMILES notation for methyl 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-(7-methoxy-1,3-benzodioxol-5-yl)propanoate?

The canonical SMILES for methyl 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-(7-methoxy-1,3-benzodioxol-5-yl)propanoate is COC(=O)CC(c1cc(OC)c2c(c1)OCO2)c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O.

What is the InChIKey of methyl 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-(7-methoxy-1,3-benzodioxol-5-yl)propanoate?

The InChIKey is NQOPXAFKSVKFNL-MARPTJLWSA-N. The full InChI is InChI=1S/C29H30N2O9/c1-36-23-7-17(8-24-29(23)39-15-38-24)20(10-26(34)37-2)28-27(35)22(32)9-19(40-28)14-30-11-16-6-18(13-30)21-4-3-5-25(33)31(21)12-16/h3-5,7-9,16,18,20,35H,6,10-15H2,1-2H3/t16-,18+,20?/m1/s1.

What are the key properties of methyl 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-(7-methoxy-1,3-benzodioxol-5-yl)propanoate?

methyl 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-(7-methoxy-1,3-benzodioxol-5-yl)propanoate has a molecular weight of 550.56 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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-(7-methoxy-1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 102565061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).