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

C27H34ClN3O4 — CID 129435278

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

(1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129435278) has the molecular formula C27H34ClN3O4 and a molecular weight of 500.04 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-3-propyl-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-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129435278
• Molecular Formula: C27H34ClN3O4
• Molecular Weight: 500.04 g/mol
• Exact Mass: 499.22
• IUPAC Name: (1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C
• InChI: InChI=1S/C27H34ClN3O4/c1-4-13-31-23(25(33)30-19-10-5-7-15(2)16(19)3)27-12-11-20(35-27)21(22(27)26(31)34)24(32)29-18-9-6-8-17(28)14-18/h6,8-9,11-12,14-16,19-23H,4-5,7,10,13H2,1-3H3,(H,29,32)(H,30,33)/t15-,16+,19+,20-,21+,22-,23-,27-/m0/s1
• InChIKey: CZFMXECPYUFVAO-FJZOYXCCSA-N
• XLogP: 3.78
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.04
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-3-propyl-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-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129435278) is (1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-3-propyl-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-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-3-propyl-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-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(Cl)c3)[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-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is CZFMXECPYUFVAO-FJZOYXCCSA-N. The full InChI is InChI=1S/C27H34ClN3O4/c1-4-13-31-23(25(33)30-19-10-5-7-15(2)16(19)3)27-12-11-20(35-27)21(22(27)26(31)34)24(32)29-18-9-6-8-17(28)14-18/h6,8-9,11-12,14-16,19-23H,4-5,7,10,13H2,1-3H3,(H,29,32)(H,30,33)/t15-,16+,19+,20-,21+,22-,23-,27-/m0/s1.

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

(1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 500.04 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129435278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).