methyl (3S)-3-(3-bromophenyl)-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]propanoate

C27H27BrN2O6 — CID 100626501

About methyl (3S)-3-(3-bromophenyl)-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]propanoate

methyl (3S)-3-(3-bromophenyl)-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]propanoate (PubChem CID 100626501) has the molecular formula C27H27BrN2O6 and a molecular weight of 555.43 g/mol. Its IUPAC name is methyl (3S)-3-(3-bromophenyl)-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]propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-(3-bromophenyl)-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]propanoate
• PubChem CID: 100626501
• Molecular Formula: C27H27BrN2O6
• Molecular Weight: 555.43 g/mol
• Exact Mass: 554.11
• IUPAC Name: methyl (3S)-3-(3-bromophenyl)-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]propanoate
• SMILES: COC(=O)C[C@@H](c1cccc(Br)c1)c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O
• InChI: InChI=1S/C27H27BrN2O6/c1-35-25(33)11-21(17-4-2-5-19(28)9-17)27-26(34)23(31)10-20(36-27)15-29-12-16-8-18(14-29)22-6-3-7-24(32)30(22)13-16/h2-7,9-10,16,18,21,34H,8,11-15H2,1H3/t16-,18+,21+/m1/s1
• InChIKey: ISIJDXLRYDZWAH-MMOPVJDHSA-N
• XLogP: 3.58
• TPSA: 101.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.43
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-bromophenyl)-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]propanoate?

The IUPAC name of methyl (3S)-3-(3-bromophenyl)-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]propanoate (CID 100626501) is methyl (3S)-3-(3-bromophenyl)-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]propanoate.

What is the SMILES notation for methyl (3S)-3-(3-bromophenyl)-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]propanoate?

The canonical SMILES for methyl (3S)-3-(3-bromophenyl)-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]propanoate is COC(=O)C[C@@H](c1cccc(Br)c1)c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O.

What is the InChIKey of methyl (3S)-3-(3-bromophenyl)-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]propanoate?

The InChIKey is ISIJDXLRYDZWAH-MMOPVJDHSA-N. The full InChI is InChI=1S/C27H27BrN2O6/c1-35-25(33)11-21(17-4-2-5-19(28)9-17)27-26(34)23(31)10-20(36-27)15-29-12-16-8-18(14-29)22-6-3-7-24(32)30(22)13-16/h2-7,9-10,16,18,21,34H,8,11-15H2,1H3/t16-,18+,21+/m1/s1.

What are the key properties of methyl (3S)-3-(3-bromophenyl)-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]propanoate?

methyl (3S)-3-(3-bromophenyl)-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]propanoate has a molecular weight of 555.43 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-(3-bromophenyl)-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]propanoate is sourced from PubChem (CID 100626501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).