(1S,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-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

C28H29N3O3S — CID 92694301

IUPAC(1S,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-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
SMILESCOc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@@H]2NC(=S)N1c1ccccc1C
InChIInChI=1S/C28H29N3O3S/c1-16-13-14-20(18(3)15-16)29-26(32)23-24-19-10-8-12-22(33-5)25(19)34-28(23,4)31(27(35)30-24)21-11-7-6-9-17(21)2/h6-15,23-24H,1-5H3,(H,29,32)(H,30,35)/t23-,24+,28-/m0/s1
InChIKeyKQELEKXJYCZBQF-JPYHZWLXSA-N
MW487.63 g/mol
LogP5.42
Rot. Bonds4

About (1S,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-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

(1S,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-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 (PubChem CID 92694301) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is (1S,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-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.

Molecular Properties

Compound Name(1S,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-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
PubChem CID92694301
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name(1S,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-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
SMILESCOc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@@H]2NC(=S)N1c1ccccc1C
InChIInChI=1S/C28H29N3O3S/c1-16-13-14-20(18(3)15-16)29-26(32)23-24-19-10-8-12-22(33-5)25(19)34-28(23,4)31(27(35)30-24)21-11-7-6-9-17(21)2/h6-15,23-24H,1-5H3,(H,29,32)(H,30,35)/t23-,24+,28-/m0/s1
InChIKeyKQELEKXJYCZBQF-JPYHZWLXSA-N
XLogP5.42
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-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 with MolForge

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Related Compounds

(1R,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-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 6591862
(1S,9S,13S)-N-(2,4-dimethylphenyl)-6-methoxy-10-(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 92959448
(1S,9S,13R)-10-(4-bromophenyl)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045603
(1S,9S,13R)-N-(2,4-dimethylphenyl)-10-(3,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 95796552
N-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-10-(2-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 71821228
(1R,9S,13S)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98197089
(1R,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98197088
(1S,9R,13R)-N-(2,4-dimethylphenyl)-6-ethoxy-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 98045616
(1R,9S,13S)-10-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98046023
(1S,9S,13R)-N-(2,4-dimethylphenyl)-6-ethoxy-10-(4-ethoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 93192031
methyl (1R,9S,13R)-6-methoxy-10-(2-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 100804702
(1R,9S,13S)-10-benzyl-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98046043

Frequently Asked Questions

What is the IUPAC name of (1S,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-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?
The IUPAC name of (1S,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-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 92694301) is (1S,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-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.
What is the SMILES notation for (1S,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-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?
The canonical SMILES for (1S,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-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 is COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@@H]2NC(=S)N1c1ccccc1C.
What is the InChIKey of (1S,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-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?
The InChIKey is KQELEKXJYCZBQF-JPYHZWLXSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-16-13-14-20(18(3)15-16)29-26(32)23-24-19-10-8-12-22(33-5)25(19)34-28(23,4)31(27(35)30-24)21-11-7-6-9-17(21)2/h6-15,23-24H,1-5H3,(H,29,32)(H,30,35)/t23-,24+,28-/m0/s1.
What are the key properties of (1S,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-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?
(1S,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-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 has a molecular weight of 487.63 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-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 is sourced from PubChem (CID 92694301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).