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

C32H42Cl2N4O4 — CID 87048704

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

(5R,7S)-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87048704) has the molecular formula C32H42Cl2N4O4 and a molecular weight of 617.62 g/mol. Its IUPAC name is (5R,7S)-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,7S)-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 87048704
• Molecular Formula: C32H42Cl2N4O4
• Molecular Weight: 617.62 g/mol
• Exact Mass: 616.26
• IUPAC Name: (5R,7S)-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC1CCCC(NC(=O)C2N(CCN3CCCCC3C)C(=O)[C@@H]3C(C(=O)Nc4cc(Cl)cc(Cl)c4)[C@@H]4C=CC23O4)C1C
• InChI: InChI=1S/C32H42Cl2N4O4/c1-18-7-6-9-24(20(18)3)36-30(40)28-32-11-10-25(42-32)26(29(39)35-23-16-21(33)15-22(34)17-23)27(32)31(41)38(28)14-13-37-12-5-4-8-19(37)2/h10-11,15-20,24-28H,4-9,12-14H2,1-3H3,(H,35,39)(H,36,40)/t18?,19?,20?,24?,25-,26?,27-,28?,32?/m0/s1
• InChIKey: QDDVSLLVESKHKF-XTEKXURCSA-N
• XLogP: 4.90
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.62
LogP ≤ 5	4.90
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 (5R,7S)-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5R,7S)-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87048704) is (5R,7S)-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (5R,7S)-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (5R,7S)-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC1CCCC(NC(=O)C2N(CCN3CCCCC3C)C(=O)[C@@H]3C(C(=O)Nc4cc(Cl)cc(Cl)c4)[C@@H]4C=CC23O4)C1C.

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

The InChIKey is QDDVSLLVESKHKF-XTEKXURCSA-N. The full InChI is InChI=1S/C32H42Cl2N4O4/c1-18-7-6-9-24(20(18)3)36-30(40)28-32-11-10-25(42-32)26(29(39)35-23-16-21(33)15-22(34)17-23)27(32)31(41)38(28)14-13-37-12-5-4-8-19(37)2/h10-11,15-20,24-28H,4-9,12-14H2,1-3H3,(H,35,39)(H,36,40)/t18?,19?,20?,24?,25-,26?,27-,28?,32?/m0/s1.

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

(5R,7S)-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 617.62 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87048704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).