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

C35H48F3N3O6 — CID 133081432

IUPAC(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-[4-[2-[2-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]anilino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
SMILESC[C@H]1C2C(=O)c3ccc(Nc4ccc(NCCOCCOCCOCCOCCOC(F)(F)F)cc4)cc3[C@]1(C)CCN2CC1CC1
InChIInChI=1S/C35H48F3N3O6/c1-25-32-33(42)30-10-9-29(23-31(30)34(25,2)11-13-41(32)24-26-3-4-26)40-28-7-5-27(6-8-28)39-12-14-43-15-16-44-17-18-45-19-20-46-21-22-47-35(36,37)38/h5-10,23,25-26,32,39-40H,3-4,11-22,24H2,1-2H3/t25-,32?,34+/m0/s1
InChIKeyVYBAULCMYLXTDS-VZVYNOGCSA-N
MW663.78 g/mol
LogP6.02
Rot. Bonds20

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

(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-[4-[2-[2-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]anilino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (PubChem CID 133081432) has the molecular formula C35H48F3N3O6 and a molecular weight of 663.78 g/mol. Its IUPAC name is (1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-[4-[2-[2-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]anilino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one.

Molecular Properties

Compound Name(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-[4-[2-[2-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]anilino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
PubChem CID133081432
Molecular FormulaC35H48F3N3O6
Molecular Weight663.78 g/mol
Exact Mass663.35
IUPAC Name(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-[4-[2-[2-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]anilino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
SMILESC[C@H]1C2C(=O)c3ccc(Nc4ccc(NCCOCCOCCOCCOCCOC(F)(F)F)cc4)cc3[C@]1(C)CCN2CC1CC1
InChIInChI=1S/C35H48F3N3O6/c1-25-32-33(42)30-10-9-29(23-31(30)34(25,2)11-13-41(32)24-26-3-4-26)40-28-7-5-27(6-8-28)39-12-14-43-15-16-44-17-18-45-19-20-46-21-22-47-35(36,37)38/h5-10,23,25-26,32,39-40H,3-4,11-22,24H2,1-2H3/t25-,32?,34+/m0/s1
InChIKeyVYBAULCMYLXTDS-VZVYNOGCSA-N
XLogP6.02
TPSA90.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-[4-[2-[2-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]anilino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-[4-[2-[2-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]anilino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The IUPAC name of (1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-[4-[2-[2-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]anilino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (CID 133081432) is (1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-[4-[2-[2-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]anilino]-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)-1,13-dimethyl-4-[4-[2-[2-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]anilino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The canonical SMILES for (1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-[4-[2-[2-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]anilino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is C[C@H]1C2C(=O)c3ccc(Nc4ccc(NCCOCCOCCOCCOCCOC(F)(F)F)cc4)cc3[C@]1(C)CCN2CC1CC1.
What is the InChIKey of (1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-[4-[2-[2-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]anilino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The InChIKey is VYBAULCMYLXTDS-VZVYNOGCSA-N. The full InChI is InChI=1S/C35H48F3N3O6/c1-25-32-33(42)30-10-9-29(23-31(30)34(25,2)11-13-41(32)24-26-3-4-26)40-28-7-5-27(6-8-28)39-12-14-43-15-16-44-17-18-45-19-20-46-21-22-47-35(36,37)38/h5-10,23,25-26,32,39-40H,3-4,11-22,24H2,1-2H3/t25-,32?,34+/m0/s1.
What are the key properties of (1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-[4-[2-[2-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]anilino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-[4-[2-[2-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]anilino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one has a molecular weight of 663.78 g/mol, XLogP of 6.02, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-[4-[2-[2-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]anilino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is sourced from PubChem (CID 133081432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).