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

C35H51N3O6 — CID 126493026

IUPAC(1R,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
SMILESCOCCOCCOCCOCCOCCNc1ccc(Nc2ccc3c(c2)[C@]2(C)CCN(CC4CC4)C(C3=O)[C@@H]2C)cc1
InChIInChI=1S/C35H51N3O6/c1-26-33-34(39)31-11-10-30(24-32(31)35(26,2)12-14-38(33)25-27-4-5-27)37-29-8-6-28(7-9-29)36-13-15-41-18-19-43-22-23-44-21-20-42-17-16-40-3/h6-11,24,26-27,33,36-37H,4-5,12-23,25H2,1-3H3/t26-,33?,35+/m0/s1
InChIKeyAZHSPISGLOGUCV-MMAROVTRSA-N
MW609.81 g/mol
LogP5.13
Rot. Bonds20

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

(1R,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (PubChem CID 126493026) has the molecular formula C35H51N3O6 and a molecular weight of 609.81 g/mol. Its IUPAC name is (1R,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]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-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
PubChem CID126493026
Molecular FormulaC35H51N3O6
Molecular Weight609.81 g/mol
Exact Mass609.38
IUPAC Name(1R,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
SMILESCOCCOCCOCCOCCOCCNc1ccc(Nc2ccc3c(c2)[C@]2(C)CCN(CC4CC4)C(C3=O)[C@@H]2C)cc1
InChIInChI=1S/C35H51N3O6/c1-26-33-34(39)31-11-10-30(24-32(31)35(26,2)12-14-38(33)25-27-4-5-27)37-29-8-6-28(7-9-29)36-13-15-41-18-19-43-22-23-44-21-20-42-17-16-40-3/h6-11,24,26-27,33,36-37H,4-5,12-23,25H2,1-3H3/t26-,33?,35+/m0/s1
InChIKeyAZHSPISGLOGUCV-MMAROVTRSA-N
XLogP5.13
TPSA90.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.81
LogP ≤ 55.13
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)-4-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]anilino]-1,13-dimethyl-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)-4-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]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-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (CID 126493026) is (1R,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]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-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]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-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is COCCOCCOCCOCCOCCNc1ccc(Nc2ccc3c(c2)[C@]2(C)CCN(CC4CC4)C(C3=O)[C@@H]2C)cc1.
What is the InChIKey of (1R,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The InChIKey is AZHSPISGLOGUCV-MMAROVTRSA-N. The full InChI is InChI=1S/C35H51N3O6/c1-26-33-34(39)31-11-10-30(24-32(31)35(26,2)12-14-38(33)25-27-4-5-27)37-29-8-6-28(7-9-29)36-13-15-41-18-19-43-22-23-44-21-20-42-17-16-40-3/h6-11,24,26-27,33,36-37H,4-5,12-23,25H2,1-3H3/t26-,33?,35+/m0/s1.
What are the key properties of (1R,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
(1R,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one has a molecular weight of 609.81 g/mol, XLogP of 5.13, 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)-4-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is sourced from PubChem (CID 126493026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).