(1R,9S,13S)-4-methoxy-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

C26H25N3O4S — CID 98611589

IUPAC(1R,9S,13S)-4-methoxy-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2[C@H]3NC(=S)N(c4ccccc4)[C@@]2(C)Oc2ccc(OC)cc23)cc1
InChIInChI=1S/C26H25N3O4S/c1-26-22(24(30)27-16-9-11-18(31-2)12-10-16)23(20-15-19(32-3)13-14-21(20)33-26)28-25(34)29(26)17-7-5-4-6-8-17/h4-15,22-23H,1-3H3,(H,27,30)(H,28,34)/t22-,23+,26+/m1/s1
InChIKeyWGIREPAUSWVPIA-UMFSSWHCSA-N
MW475.57 g/mol
LogP4.50
Rot. Bonds5

About (1R,9S,13S)-4-methoxy-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

(1R,9S,13S)-4-methoxy-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 98611589) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is (1R,9S,13S)-4-methoxy-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

Molecular Properties

Compound Name(1R,9S,13S)-4-methoxy-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID98611589
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name(1R,9S,13S)-4-methoxy-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2[C@H]3NC(=S)N(c4ccccc4)[C@@]2(C)Oc2ccc(OC)cc23)cc1
InChIInChI=1S/C26H25N3O4S/c1-26-22(24(30)27-16-9-11-18(31-2)12-10-16)23(20-15-19(32-3)13-14-21(20)33-26)28-25(34)29(26)17-7-5-4-6-8-17/h4-15,22-23H,1-3H3,(H,27,30)(H,28,34)/t22-,23+,26+/m1/s1
InChIKeyWGIREPAUSWVPIA-UMFSSWHCSA-N
XLogP4.50
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,9S,13S)-4-methoxy-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

4-chloro-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 3456756
(1S,9R,13R)-4-methoxy-N-(4-methoxyphenyl)-9-methyl-10-(2-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98046545
(1S,9S,13R)-4-methoxy-10-(2-methoxyphenyl)-N-(4-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 95394475
(1R,9R,13R)-N-(4-chlorophenyl)-4-methoxy-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 92694046
(1R,9S,13R)-10-(3-chlorophenyl)-N-(4-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 98611582
10-(3-chlorophenyl)-N-(4-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 3327858
(1R,9R,13R)-N-(2,4-dimethylphenyl)-4-methoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 92694147
(1S,9R,13S)-10-(4-chlorophenyl)-N-(4-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 98045499
(1R,9S,13S)-6-methoxy-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98611602
ethyl (1R,9S,13S)-4-methoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045131
N-(2,4-dimethylphenyl)-4-methoxy-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 3592406
(1S,9R,13R)-N-(4-methoxyphenyl)-9-methyl-10-(2-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 98046565

Frequently Asked Questions

What is the IUPAC name of (1R,9S,13S)-4-methoxy-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The IUPAC name of (1R,9S,13S)-4-methoxy-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 98611589) is (1R,9S,13S)-4-methoxy-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.
What is the SMILES notation for (1R,9S,13S)-4-methoxy-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The canonical SMILES for (1R,9S,13S)-4-methoxy-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is COc1ccc(NC(=O)[C@H]2[C@H]3NC(=S)N(c4ccccc4)[C@@]2(C)Oc2ccc(OC)cc23)cc1.
What is the InChIKey of (1R,9S,13S)-4-methoxy-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The InChIKey is WGIREPAUSWVPIA-UMFSSWHCSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-26-22(24(30)27-16-9-11-18(31-2)12-10-16)23(20-15-19(32-3)13-14-21(20)33-26)28-25(34)29(26)17-7-5-4-6-8-17/h4-15,22-23H,1-3H3,(H,27,30)(H,28,34)/t22-,23+,26+/m1/s1.
What are the key properties of (1R,9S,13S)-4-methoxy-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
(1R,9S,13S)-4-methoxy-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13S)-4-methoxy-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is sourced from PubChem (CID 98611589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).