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

C39H48ClFN4O4 — CID 129436462

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

(1S,2R,5S,6S,7R)-3-[3-(4-benzylpiperidin-1-yl)propyl]-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129436462) has the molecular formula C39H48ClFN4O4 and a molecular weight of 691.29 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R)-3-[3-(4-benzylpiperidin-1-yl)propyl]-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5S,6S,7R)-3-[3-(4-benzylpiperidin-1-yl)propyl]-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129436462
• Molecular Formula: C39H48ClFN4O4
• Molecular Weight: 691.29 g/mol
• Exact Mass: 690.33
• IUPAC Name: (1S,2R,5S,6S,7R)-3-[3-(4-benzylpiperidin-1-yl)propyl]-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(CCCN2CCC(Cc3ccccc3)CC2)C(=O)[C@H]2[C@H](C(=O)Nc3ccc(F)c(Cl)c3)[C@H]3C=C[C@@]12O3
• InChI: InChI=1S/C39H48ClFN4O4/c1-24-8-6-11-31(25(24)2)43-37(47)35-39-17-14-32(49-39)33(36(46)42-28-12-13-30(41)29(40)23-28)34(39)38(48)45(35)19-7-18-44-20-15-27(16-21-44)22-26-9-4-3-5-10-26/h3-5,9-10,12-14,17,23-25,27,31-35H,6-8,11,15-16,18-22H2,1-2H3,(H,42,46)(H,43,47)/t24-,25-,31+,32-,33-,34-,35+,39+/m1/s1
• InChIKey: PHNNBMSMZUEJBY-WMWMJGJOSA-N
• XLogP: 5.85
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.29
LogP ≤ 5	5.85
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,5S,6S,7R)-3-[3-(4-benzylpiperidin-1-yl)propyl]-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5S,6S,7R)-3-[3-(4-benzylpiperidin-1-yl)propyl]-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129436462) is (1S,2R,5S,6S,7R)-3-[3-(4-benzylpiperidin-1-yl)propyl]-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-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,5S,6S,7R)-3-[3-(4-benzylpiperidin-1-yl)propyl]-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5S,6S,7R)-3-[3-(4-benzylpiperidin-1-yl)propyl]-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(CCCN2CCC(Cc3ccccc3)CC2)C(=O)[C@H]2[C@H](C(=O)Nc3ccc(F)c(Cl)c3)[C@H]3C=C[C@@]12O3.

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

The InChIKey is PHNNBMSMZUEJBY-WMWMJGJOSA-N. The full InChI is InChI=1S/C39H48ClFN4O4/c1-24-8-6-11-31(25(24)2)43-37(47)35-39-17-14-32(49-39)33(36(46)42-28-12-13-30(41)29(40)23-28)34(39)38(48)45(35)19-7-18-44-20-15-27(16-21-44)22-26-9-4-3-5-10-26/h3-5,9-10,12-14,17,23-25,27,31-35H,6-8,11,15-16,18-22H2,1-2H3,(H,42,46)(H,43,47)/t24-,25-,31+,32-,33-,34-,35+,39+/m1/s1.

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

(1S,2R,5S,6S,7R)-3-[3-(4-benzylpiperidin-1-yl)propyl]-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 691.29 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6S,7R)-3-[3-(4-benzylpiperidin-1-yl)propyl]-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129436462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).