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

C38H48N4O5 — CID 99748392

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

(1R,2R,5S,6S,7R)-3-[3-(4-benzylpiperidin-1-yl)propyl]-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99748392) has the molecular formula C38H48N4O5 and a molecular weight of 640.83 g/mol. Its IUPAC name is (1R,2R,5S,6S,7R)-3-[3-(4-benzylpiperidin-1-yl)propyl]-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1R,2R,5S,6S,7R)-3-[3-(4-benzylpiperidin-1-yl)propyl]-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99748392
• Molecular Formula: C38H48N4O5
• Molecular Weight: 640.83 g/mol
• Exact Mass: 640.36
• IUPAC Name: (1R,2R,5S,6S,7R)-3-[3-(4-benzylpiperidin-1-yl)propyl]-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@H](C(=O)NC3CCCCC3)N(CCCN3CCC(Cc5ccccc5)CC3)C(=O)[C@@H]24)c1
• InChI: InChI=1S/C38H48N4O5/c1-46-30-15-8-14-29(25-30)40-35(43)32-31-16-19-38(47-31)33(32)37(45)42(34(38)36(44)39-28-12-6-3-7-13-28)21-9-20-41-22-17-27(18-23-41)24-26-10-4-2-5-11-26/h2,4-5,8,10-11,14-16,19,25,27-28,31-34H,3,6-7,9,12-13,17-18,20-24H2,1H3,(H,39,44)(H,40,43)/t31-,32-,33-,34+,38-/m1/s1
• InChIKey: ZXKYDHWHIZFSEY-MFJQCWQNSA-N
• XLogP: 4.58
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.83
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1R,2R,5S,6S,7R)-3-[3-(4-benzylpiperidin-1-yl)propyl]-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99748392) is (1R,2R,5S,6S,7R)-3-[3-(4-benzylpiperidin-1-yl)propyl]-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (1R,2R,5S,6S,7R)-3-[3-(4-benzylpiperidin-1-yl)propyl]-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@H](C(=O)NC3CCCCC3)N(CCCN3CCC(Cc5ccccc5)CC3)C(=O)[C@@H]24)c1.

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

The InChIKey is ZXKYDHWHIZFSEY-MFJQCWQNSA-N. The full InChI is InChI=1S/C38H48N4O5/c1-46-30-15-8-14-29(25-30)40-35(43)32-31-16-19-38(47-31)33(32)37(45)42(34(38)36(44)39-28-12-6-3-7-13-28)21-9-20-41-22-17-27(18-23-41)24-26-10-4-2-5-11-26/h2,4-5,8,10-11,14-16,19,25,27-28,31-34H,3,6-7,9,12-13,17-18,20-24H2,1H3,(H,39,44)(H,40,43)/t31-,32-,33-,34+,38-/m1/s1.

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

(1R,2R,5S,6S,7R)-3-[3-(4-benzylpiperidin-1-yl)propyl]-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 640.83 g/mol, XLogP of 4.58, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S,6S,7R)-3-[3-(4-benzylpiperidin-1-yl)propyl]-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99748392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).