(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,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

C32H43ClN4O5 — CID 99750572

About (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,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-chloro-4-methylphenyl)-2-N-[(1R,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 99750572) has the molecular formula C32H43ClN4O5 and a molecular weight of 599.17 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,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-chloro-4-methylphenyl)-2-N-[(1R,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: 99750572
• Molecular Formula: C32H43ClN4O5
• Molecular Weight: 599.17 g/mol
• Exact Mass: 598.29
• IUPAC Name: (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,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: Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCOCC2)[C@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1Cl
• InChI: InChI=1S/C32H43ClN4O5/c1-19-6-4-7-24(21(19)3)35-30(39)28-32-11-10-25(42-32)26(29(38)34-22-9-8-20(2)23(33)18-22)27(32)31(40)37(28)13-5-12-36-14-16-41-17-15-36/h8-11,18-19,21,24-28H,4-7,12-17H2,1-3H3,(H,34,38)(H,35,39)/t19-,21+,24-,25+,26-,27+,28+,32+/m1/s1
• InChIKey: QQUUFEFCHOAQKI-ZUQPQIJFSA-N
• XLogP: 3.40
• 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	599.17
LogP ≤ 5	3.40
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-chloro-4-methylphenyl)-2-N-[(1R,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-chloro-4-methylphenyl)-2-N-[(1R,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 99750572) is (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,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-chloro-4-methylphenyl)-2-N-[(1R,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-chloro-4-methylphenyl)-2-N-[(1R,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 Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCOCC2)[C@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1Cl.

What is the InChIKey of (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,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 QQUUFEFCHOAQKI-ZUQPQIJFSA-N. The full InChI is InChI=1S/C32H43ClN4O5/c1-19-6-4-7-24(21(19)3)35-30(39)28-32-11-10-25(42-32)26(29(38)34-22-9-8-20(2)23(33)18-22)27(32)31(40)37(28)13-5-12-36-14-16-41-17-15-36/h8-11,18-19,21,24-28H,4-7,12-17H2,1-3H3,(H,34,38)(H,35,39)/t19-,21+,24-,25+,26-,27+,28+,32+/m1/s1.

What are the key properties of (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,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-chloro-4-methylphenyl)-2-N-[(1R,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 599.17 g/mol, XLogP of 3.40, 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-chloro-4-methylphenyl)-2-N-[(1R,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 99750572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).