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-(4-octoxyphenyl)propanoate

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-(4-octoxyphenyl)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-(4-octoxyphenyl)propanoate (PubChem CID 102564459) has the molecular formula C35H44N2O7 and a molecular weight of 604.74 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-(4-octoxyphenyl)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-(4-octoxyphenyl)propanoate
PubChem CID	102564459
Molecular Formula	C35H44N2O7
Molecular Weight	604.74 g/mol
Exact Mass	604.31
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-(4-octoxyphenyl)propanoate
SMILES	CCCCCCCCOc1ccc(C(CC(=O)OC)c2oc(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)cc1
InChI	InChI=1S/C35H44N2O7/c1-3-4-5-6-7-8-16-43-27-14-12-25(13-15-27)29(19-33(40)42-2)35-34(41)31(38)18-28(44-35)23-36-20-24-17-26(22-36)30-10-9-11-32(39)37(30)21-24/h9-15,18,24,26,29,41H,3-8,16-17,19-23H2,1-2H3/t24-,26+,29?/m1/s1
InChIKey	PAUJHKJHBSBARW-GCLVRZPLSA-N
XLogP	5.56
TPSA	111.21 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	14
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.74
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

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-(4-octoxyphenyl)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-(4-octoxyphenyl)propanoate (CID 102564459) 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-(4-octoxyphenyl)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-(4-octoxyphenyl)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-(4-octoxyphenyl)propanoate is CCCCCCCCOc1ccc(C(CC(=O)OC)c2oc(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)cc1.

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-(4-octoxyphenyl)propanoate?

The InChIKey is PAUJHKJHBSBARW-GCLVRZPLSA-N. The full InChI is InChI=1S/C35H44N2O7/c1-3-4-5-6-7-8-16-43-27-14-12-25(13-15-27)29(19-33(40)42-2)35-34(41)31(38)18-28(44-35)23-36-20-24-17-26(22-36)30-10-9-11-32(39)37(30)21-24/h9-15,18,24,26,29,41H,3-8,16-17,19-23H2,1-2H3/t24-,26+,29?/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-(4-octoxyphenyl)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-(4-octoxyphenyl)propanoate has a molecular weight of 604.74 g/mol, XLogP of 5.56, 14 rotatable bonds, 1 hydrogen bond donors, and 9 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-(4-octoxyphenyl)propanoate is sourced from PubChem (CID 102564459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).