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

C30H39ClN4O4 — CID 98180411

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

(1S,2S,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98180411) has the molecular formula C30H39ClN4O4 and a molecular weight of 555.12 g/mol. Its IUPAC name is (1S,2S,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 98180411
• Molecular Formula: C30H39ClN4O4
• Molecular Weight: 555.12 g/mol
• Exact Mass: 554.27
• IUPAC Name: (1S,2S,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: C[C@@H]1CCCCN1CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1
• InChI: InChI=1S/C30H39ClN4O4/c1-19-8-5-6-15-34(19)16-17-35-26(28(37)32-21-10-3-2-4-11-21)30-14-13-23(39-30)24(25(30)29(35)38)27(36)33-22-12-7-9-20(31)18-22/h7,9,12-14,18-19,21,23-26H,2-6,8,10-11,15-17H2,1H3,(H,32,37)(H,33,36)/t19-,23+,24+,25+,26-,30+/m1/s1
• InChIKey: LQSYSONFOIICOH-LLISOINGSA-N
• XLogP: 3.75
• TPSA: 90.98 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	555.12
LogP ≤ 5	3.75
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,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2S,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98180411) is (1S,2S,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-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,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2S,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C[C@@H]1CCCCN1CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1.

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

The InChIKey is LQSYSONFOIICOH-LLISOINGSA-N. The full InChI is InChI=1S/C30H39ClN4O4/c1-19-8-5-6-15-34(19)16-17-35-26(28(37)32-21-10-3-2-4-11-21)30-14-13-23(39-30)24(25(30)29(35)38)27(36)33-22-12-7-9-20(31)18-22/h7,9,12-14,18-19,21,23-26H,2-6,8,10-11,15-17H2,1H3,(H,32,37)(H,33,36)/t19-,23+,24+,25+,26-,30+/m1/s1.

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

(1S,2S,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 555.12 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98180411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).