(1S,2R,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-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

C33H45ClN4O4 — CID 129437152

About (1S,2R,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-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,2R,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-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 129437152) has the molecular formula C33H45ClN4O4 and a molecular weight of 597.20 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-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,2R,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-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: 129437152
• Molecular Formula: C33H45ClN4O4
• Molecular Weight: 597.20 g/mol
• Exact Mass: 596.31
• IUPAC Name: (1S,2R,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-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)Nc4ccc(Cl)cc4)[C@@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)C1
• InChI: InChI=1S/C33H45ClN4O4/c1-20-7-5-16-37(19-20)17-6-18-38-29(31(40)36-25-9-4-8-21(2)22(25)3)33-15-14-26(42-33)27(28(33)32(38)41)30(39)35-24-12-10-23(34)11-13-24/h10-15,20-22,25-29H,4-9,16-19H2,1-3H3,(H,35,39)(H,36,40)/t20-,21+,22+,25-,26+,27-,28+,29+,33+/m1/s1
• InChIKey: WJNCZEQEHLGZTO-UXHOLUFZSA-N
• XLogP: 4.49
• TPSA: 90.98 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	597.20
LogP ≤ 5	4.49
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,2S,3S)-2,3-dimethylcyclohexyl]-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,2R,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-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 129437152) is (1S,2R,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-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,2R,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-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,2R,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-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)Nc4ccc(Cl)cc4)[C@@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)C1.

What is the InChIKey of (1S,2R,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-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 WJNCZEQEHLGZTO-UXHOLUFZSA-N. The full InChI is InChI=1S/C33H45ClN4O4/c1-20-7-5-16-37(19-20)17-6-18-38-29(31(40)36-25-9-4-8-21(2)22(25)3)33-15-14-26(42-33)27(28(33)32(38)41)30(39)35-24-12-10-23(34)11-13-24/h10-15,20-22,25-29H,4-9,16-19H2,1-3H3,(H,35,39)(H,36,40)/t20-,21+,22+,25-,26+,27-,28+,29+,33+/m1/s1.

What are the key properties of (1S,2R,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-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,2R,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-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 597.20 g/mol, XLogP of 4.49, 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,2S,3S)-2,3-dimethylcyclohexyl]-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 129437152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).