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

C31H41BrN4O4 — CID 99756993

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

(1S,2R,5R,6S,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99756993) has the molecular formula C31H41BrN4O4 and a molecular weight of 613.60 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99756993
• Molecular Formula: C31H41BrN4O4
• Molecular Weight: 613.60 g/mol
• Exact Mass: 612.23
• IUPAC Name: (1S,2R,5R,6S,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC1CCN(CCCN2C(=O)[C@@H]3[C@H](C(=O)Nc4ccc(Br)cc4)[C@@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1
• InChI: InChI=1S/C31H41BrN4O4/c1-20-13-18-35(19-14-20)16-5-17-36-27(29(38)34-22-6-3-2-4-7-22)31-15-12-24(40-31)25(26(31)30(36)39)28(37)33-23-10-8-21(32)9-11-23/h8-12,15,20,22,24-27H,2-7,13-14,16-19H2,1H3,(H,33,37)(H,34,38)/t24-,25+,26-,27-,31-/m0/s1
• InChIKey: KOLGCECDJRBACO-VDMVUWBXSA-N
• XLogP: 4.11
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.60
LogP ≤ 5	4.11
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,2R,5R,6S,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5R,6S,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99756993) is (1S,2R,5R,6S,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (1S,2R,5R,6S,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC1CCN(CCCN2C(=O)[C@@H]3[C@H](C(=O)Nc4ccc(Br)cc4)[C@@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1.

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

The InChIKey is KOLGCECDJRBACO-VDMVUWBXSA-N. The full InChI is InChI=1S/C31H41BrN4O4/c1-20-13-18-35(19-14-20)16-5-17-36-27(29(38)34-22-6-3-2-4-7-22)31-15-12-24(40-31)25(26(31)30(36)39)28(37)33-23-10-8-21(32)9-11-23/h8-12,15,20,22,24-27H,2-7,13-14,16-19H2,1H3,(H,33,37)(H,34,38)/t24-,25+,26-,27-,31-/m0/s1.

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

(1S,2R,5R,6S,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 613.60 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99756993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).