(1S,2S,5R,6S,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C30H32BrN3O5 — CID 99748353

About (1S,2S,5R,6S,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2S,5R,6S,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99748353) has the molecular formula C30H32BrN3O5 and a molecular weight of 594.51 g/mol. Its IUPAC name is (1S,2S,5R,6S,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R,6S,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99748353
• Molecular Formula: C30H32BrN3O5
• Molecular Weight: 594.51 g/mol
• Exact Mass: 593.15
• IUPAC Name: (1S,2S,5R,6S,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COc1ccccc1CN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1
• InChI: InChI=1S/C30H32BrN3O5/c1-38-22-10-6-5-7-18(22)17-34-26(28(36)33-20-8-3-2-4-9-20)30-16-15-23(39-30)24(25(30)29(34)37)27(35)32-21-13-11-19(31)12-14-21/h5-7,10-16,20,23-26H,2-4,8-9,17H2,1H3,(H,32,35)(H,33,36)/t23-,24+,25-,26+,30-/m0/s1
• InChIKey: VMJGQGFSXSNVMS-CDQOISDYSA-N
• XLogP: 4.20
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.51
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2S,5R,6S,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99748353) is (1S,2S,5R,6S,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1S,2S,5R,6S,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2S,5R,6S,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1ccccc1CN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1.

What is the InChIKey of (1S,2S,5R,6S,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is VMJGQGFSXSNVMS-CDQOISDYSA-N. The full InChI is InChI=1S/C30H32BrN3O5/c1-38-22-10-6-5-7-18(22)17-34-26(28(36)33-20-8-3-2-4-9-20)30-16-15-23(39-30)24(25(30)29(34)37)27(35)32-21-13-11-19(31)12-14-21/h5-7,10-16,20,23-26H,2-4,8-9,17H2,1H3,(H,32,35)(H,33,36)/t23-,24+,25-,26+,30-/m0/s1.

What are the key properties of (1S,2S,5R,6S,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1S,2S,5R,6S,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 594.51 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,6S,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99748353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).