(1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C31H40Cl2N4O5 — CID 129437278

About (1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129437278) has the molecular formula C31H40Cl2N4O5 and a molecular weight of 619.59 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-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-(3,5-dichlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129437278
• Molecular Formula: C31H40Cl2N4O5
• Molecular Weight: 619.59 g/mol
• Exact Mass: 618.24
• IUPAC Name: (1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(CCCN2CCOCC2)C(=O)[C@@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=C[C@]21O3
• InChI: InChI=1S/C31H40Cl2N4O5/c1-18-5-3-6-23(19(18)2)35-29(39)27-31-8-7-24(42-31)25(28(38)34-22-16-20(32)15-21(33)17-22)26(31)30(40)37(27)10-4-9-36-11-13-41-14-12-36/h7-8,15-19,23-27H,3-6,9-14H2,1-2H3,(H,34,38)(H,35,39)/t18-,19+,23+,24+,25-,26+,27+,31+/m1/s1
• InChIKey: YCUQFVHCHNYNRQ-ZGIAYBBKSA-N
• XLogP: 3.75
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.59
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(3,5-dichlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-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-(3,5-dichlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129437278) is (1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-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-(3,5-dichlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-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-(3,5-dichlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(CCCN2CCOCC2)C(=O)[C@@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=C[C@]21O3.

What is the InChIKey of (1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is YCUQFVHCHNYNRQ-ZGIAYBBKSA-N. The full InChI is InChI=1S/C31H40Cl2N4O5/c1-18-5-3-6-23(19(18)2)35-29(39)27-31-8-7-24(42-31)25(28(38)34-22-16-20(32)15-21(33)17-22)26(31)30(40)37(27)10-4-9-36-11-13-41-14-12-36/h7-8,15-19,23-27H,3-6,9-14H2,1-2H3,(H,34,38)(H,35,39)/t18-,19+,23+,24+,25-,26+,27+,31+/m1/s1.

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

(1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 619.59 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129437278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).