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

C31H41ClN4O4 — CID 98180431

About (1S,2S,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-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-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98180431) has the molecular formula C31H41ClN4O4 and a molecular weight of 569.15 g/mol. Its IUPAC name is (1S,2S,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[3-[(3R)-3-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,2S,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 98180431
• Molecular Formula: C31H41ClN4O4
• Molecular Weight: 569.15 g/mol
• Exact Mass: 568.28
• IUPAC Name: (1S,2S,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: C[C@@H]1CCCN(CCCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4cccc(Cl)c4)[C@@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)C1
• InChI: InChI=1S/C31H41ClN4O4/c1-20-8-6-15-35(19-20)16-7-17-36-27(29(38)33-22-10-3-2-4-11-22)31-14-13-24(40-31)25(26(31)30(36)39)28(37)34-23-12-5-9-21(32)18-23/h5,9,12-14,18,20,22,24-27H,2-4,6-8,10-11,15-17,19H2,1H3,(H,33,38)(H,34,37)/t20-,24+,25+,26+,27-,31+/m1/s1
• InChIKey: UURMJYJOLNNCAH-JQFUPNODSA-N
• XLogP: 4.00
• 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	569.15
LogP ≤ 5	4.00
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-[3-[(3R)-3-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,2S,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98180431) is (1S,2S,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[3-[(3R)-3-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,2S,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[3-[(3R)-3-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,2S,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C[C@@H]1CCCN(CCCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4cccc(Cl)c4)[C@@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)C1.

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

The InChIKey is UURMJYJOLNNCAH-JQFUPNODSA-N. The full InChI is InChI=1S/C31H41ClN4O4/c1-20-8-6-15-35(19-20)16-7-17-36-27(29(38)33-22-10-3-2-4-11-22)31-14-13-24(40-31)25(26(31)30(36)39)28(37)34-23-12-5-9-21(32)18-23/h5,9,12-14,18,20,22,24-27H,2-4,6-8,10-11,15-17,19H2,1H3,(H,33,38)(H,34,37)/t20-,24+,25+,26+,27-,31+/m1/s1.

What are the key properties of (1S,2S,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-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-[3-[(3R)-3-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 569.15 g/mol, XLogP of 4.00, 8 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-[3-[(3R)-3-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 98180431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).