(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

C27H27N3O4S — CID 98046545

IUPAC(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
SMILESCOc1ccc(NC(=O)[C@@H]2[C@@H]3NC(=S)N(c4ccccc4C)[C@]2(C)Oc2ccc(OC)cc23)cc1
InChIInChI=1S/C27H27N3O4S/c1-16-7-5-6-8-21(16)30-26(35)29-24-20-15-19(33-4)13-14-22(20)34-27(30,2)23(24)25(31)28-17-9-11-18(32-3)12-10-17/h5-15,23-24H,1-4H3,(H,28,31)(H,29,35)/t23-,24+,27+/m0/s1
InChIKeyLKYIOBGZVZFOEB-CLCZQPDDSA-N
MW489.60 g/mol
LogP4.81
Rot. Bonds5

About (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

(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 (PubChem CID 98046545) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98046545
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name(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
SMILESCOc1ccc(NC(=O)[C@@H]2[C@@H]3NC(=S)N(c4ccccc4C)[C@]2(C)Oc2ccc(OC)cc23)cc1
InChIInChI=1S/C27H27N3O4S/c1-16-7-5-6-8-21(16)30-26(35)29-24-20-15-19(33-4)13-14-22(20)34-27(30,2)23(24)25(31)28-17-9-11-18(32-3)12-10-17/h5-15,23-24H,1-4H3,(H,28,31)(H,29,35)/t23-,24+,27+/m0/s1
InChIKeyLKYIOBGZVZFOEB-CLCZQPDDSA-N
XLogP4.81
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(NC(=O)[C@@H]2[C@@H]3NC(=S)N(c4ccccc4C)[C@]2(C)Oc2ccc(OC)cc23)cc1.
What is the InChIKey of (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?
The InChIKey is LKYIOBGZVZFOEB-CLCZQPDDSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-16-7-5-6-8-21(16)30-26(35)29-24-20-15-19(33-4)13-14-22(20)34-27(30,2)23(24)25(31)28-17-9-11-18(32-3)12-10-17/h5-15,23-24H,1-4H3,(H,28,31)(H,29,35)/t23-,24+,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.60 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98046545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).