(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

C26H24ClN3O3S — CID 92694046

IUPAC(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
SMILESCOc1ccc2c(c1)[C@@H]1NC(=S)N(c3cccc(C)c3)[C@](C)(O2)[C@@H]1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H24ClN3O3S/c1-15-5-4-6-18(13-15)30-25(34)29-23-20-14-19(32-3)11-12-21(20)33-26(30,2)22(23)24(31)28-17-9-7-16(27)8-10-17/h4-14,22-23H,1-3H3,(H,28,31)(H,29,34)/t22-,23-,26+/m0/s1
InChIKeyLVSOIKRIWYDGNS-JCYRPKCISA-N
MW494.02 g/mol
LogP5.46
Rot. Bonds4

About (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

(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 (PubChem CID 92694046) has the molecular formula C26H24ClN3O3S and a molecular weight of 494.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92694046
Molecular FormulaC26H24ClN3O3S
Molecular Weight494.02 g/mol
Exact Mass493.12
IUPAC Name(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
SMILESCOc1ccc2c(c1)[C@@H]1NC(=S)N(c3cccc(C)c3)[C@](C)(O2)[C@@H]1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H24ClN3O3S/c1-15-5-4-6-18(13-15)30-25(34)29-23-20-14-19(32-3)11-12-21(20)33-26(30,2)22(23)24(31)28-17-9-7-16(27)8-10-17/h4-14,22-23H,1-3H3,(H,28,31)(H,29,34)/t22-,23-,26+/m0/s1
InChIKeyLVSOIKRIWYDGNS-JCYRPKCISA-N
XLogP5.46
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.02
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 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

(1R,9S,13S)-N-(4-chlorophenyl)-4,9-dimethyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 124748374
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
(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
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,9S,13S)-10-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 92958743
(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
(1S,9S,13R)-10-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 95796612
(1S,9S,13S)-N-(4-chlorophenyl)-6-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 98611503
(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
4-chloro-N-(4-chlorophenyl)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 53489522
4-bromo-10-(3-chlorophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 4232907

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)[C@@H]1NC(=S)N(c3cccc(C)c3)[C@](C)(O2)[C@@H]1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (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?
The InChIKey is LVSOIKRIWYDGNS-JCYRPKCISA-N. The full InChI is InChI=1S/C26H24ClN3O3S/c1-15-5-4-6-18(13-15)30-25(34)29-23-20-14-19(32-3)11-12-21(20)33-26(30,2)22(23)24(31)28-17-9-7-16(27)8-10-17/h4-14,22-23H,1-3H3,(H,28,31)(H,29,34)/t22-,23-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 494.02 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92694046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).