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

C33H38ClN3O5 — CID 129435995

About (1S,2R,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-ethoxyphenyl)methyl]-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-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-ethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129435995) has the molecular formula C33H38ClN3O5 and a molecular weight of 592.14 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-ethoxyphenyl)methyl]-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-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-ethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129435995
• Molecular Formula: C33H38ClN3O5
• Molecular Weight: 592.14 g/mol
• Exact Mass: 591.25
• IUPAC Name: (1S,2R,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-ethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCOc1ccccc1CN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C
• InChI: InChI=1S/C33H38ClN3O5/c1-4-41-25-11-6-5-9-21(25)18-37-29(31(39)36-24-10-7-8-19(2)20(24)3)33-17-16-26(42-33)27(28(33)32(37)40)30(38)35-23-14-12-22(34)13-15-23/h5-6,9,11-17,19-20,24,26-29H,4,7-8,10,18H2,1-3H3,(H,35,38)(H,36,39)/t19-,20+,24+,26-,27+,28-,29-,33-/m0/s1
• InChIKey: KUDCRRHZXCLAEK-OZJZUMMISA-N
• XLogP: 4.97
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.14
LogP ≤ 5	4.97
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-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-ethoxyphenyl)methyl]-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-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-ethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129435995) is (1S,2R,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-ethoxyphenyl)methyl]-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-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-ethoxyphenyl)methyl]-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-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-ethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCOc1ccccc1CN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C.

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

The InChIKey is KUDCRRHZXCLAEK-OZJZUMMISA-N. The full InChI is InChI=1S/C33H38ClN3O5/c1-4-41-25-11-6-5-9-21(25)18-37-29(31(39)36-24-10-7-8-19(2)20(24)3)33-17-16-26(42-33)27(28(33)32(37)40)30(38)35-23-14-12-22(34)13-15-23/h5-6,9,11-17,19-20,24,26-29H,4,7-8,10,18H2,1-3H3,(H,35,38)(H,36,39)/t19-,20+,24+,26-,27+,28-,29-,33-/m0/s1.

What are the key properties of (1S,2R,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-ethoxyphenyl)methyl]-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-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-ethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 592.14 g/mol, XLogP of 4.97, 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-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-ethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129435995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).