(1R,13R)-10-(cyclopropylmethyl)-4-[2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propyl]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one

C36H52N2O6 — CID 147837100

About (1R,13R)-10-(cyclopropylmethyl)-4-[2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propyl]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one

(1R,13R)-10-(cyclopropylmethyl)-4-[2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propyl]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (PubChem CID 147837100) has the molecular formula C36H52N2O6 and a molecular weight of 608.82 g/mol. Its IUPAC name is (1R,13R)-10-(cyclopropylmethyl)-4-[2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propyl]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one.

Molecular Properties

• Compound Name: (1R,13R)-10-(cyclopropylmethyl)-4-[2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propyl]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
• PubChem CID: 147837100
• Molecular Formula: C36H52N2O6
• Molecular Weight: 608.82 g/mol
• Exact Mass: 608.38
• IUPAC Name: (1R,13R)-10-(cyclopropylmethyl)-4-[2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propyl]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
• SMILES: COCCOCCOCCOCCOCCCc1ccccc1Nc1ccc2c(c1)[C@]1(C)CCN(CC3CC3)C(C2=O)[C@@H]1C
• InChI: InChI=1S/C36H52N2O6/c1-27-34-35(39)31-13-12-30(25-32(31)36(27,2)14-15-38(34)26-28-10-11-28)37-33-9-5-4-7-29(33)8-6-16-41-19-20-43-23-24-44-22-21-42-18-17-40-3/h4-5,7,9,12-13,25,27-28,34,37H,6,8,10-11,14-24,26H2,1-3H3/t27-,34?,36+/m0/s1
• InChIKey: HSFUDRHYNBQKKL-GLPZOKSMSA-N
• XLogP: 5.65
• TPSA: 78.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.82
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,13R)-10-(cyclopropylmethyl)-4-[2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propyl]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?

The IUPAC name of (1R,13R)-10-(cyclopropylmethyl)-4-[2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propyl]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (CID 147837100) is (1R,13R)-10-(cyclopropylmethyl)-4-[2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propyl]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one.

What is the SMILES notation for (1R,13R)-10-(cyclopropylmethyl)-4-[2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propyl]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?

The canonical SMILES for (1R,13R)-10-(cyclopropylmethyl)-4-[2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propyl]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is COCCOCCOCCOCCOCCCc1ccccc1Nc1ccc2c(c1)[C@]1(C)CCN(CC3CC3)C(C2=O)[C@@H]1C.

What is the InChIKey of (1R,13R)-10-(cyclopropylmethyl)-4-[2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propyl]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?

The InChIKey is HSFUDRHYNBQKKL-GLPZOKSMSA-N. The full InChI is InChI=1S/C36H52N2O6/c1-27-34-35(39)31-13-12-30(25-32(31)36(27,2)14-15-38(34)26-28-10-11-28)37-33-9-5-4-7-29(33)8-6-16-41-19-20-43-23-24-44-22-21-42-18-17-40-3/h4-5,7,9,12-13,25,27-28,34,37H,6,8,10-11,14-24,26H2,1-3H3/t27-,34?,36+/m0/s1.

What are the key properties of (1R,13R)-10-(cyclopropylmethyl)-4-[2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propyl]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?

(1R,13R)-10-(cyclopropylmethyl)-4-[2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propyl]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one has a molecular weight of 608.82 g/mol, XLogP of 5.65, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13R)-10-(cyclopropylmethyl)-4-[2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propyl]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is sourced from PubChem (CID 147837100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).