(1R,9S,13R)-N-(4-chlorophenyl)-10-(4-ethoxyphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

C27H26ClN3O4S — CID 98045743

IUPAC(1R,9S,13R)-N-(4-chlorophenyl)-10-(4-ethoxyphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCCOc1ccc(N2C(=S)N[C@H]3c4cccc(OC)c4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H26ClN3O4S/c1-4-34-19-14-12-18(13-15-19)31-26(36)30-23-20-6-5-7-21(33-3)24(20)35-27(31,2)22(23)25(32)29-17-10-8-16(28)9-11-17/h5-15,22-23H,4H2,1-3H3,(H,29,32)(H,30,36)/t22-,23-,27-/m0/s1
InChIKeySERBJLYCVOYBIY-WCYRKSIYSA-N
MW524.04 g/mol
LogP5.55
Rot. Bonds6

About (1R,9S,13R)-N-(4-chlorophenyl)-10-(4-ethoxyphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

(1R,9S,13R)-N-(4-chlorophenyl)-10-(4-ethoxyphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 98045743) has the molecular formula C27H26ClN3O4S and a molecular weight of 524.04 g/mol. Its IUPAC name is (1R,9S,13R)-N-(4-chlorophenyl)-10-(4-ethoxyphenyl)-6-methoxy-9-methyl-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,13R)-N-(4-chlorophenyl)-10-(4-ethoxyphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID98045743
Molecular FormulaC27H26ClN3O4S
Molecular Weight524.04 g/mol
Exact Mass523.13
IUPAC Name(1R,9S,13R)-N-(4-chlorophenyl)-10-(4-ethoxyphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCCOc1ccc(N2C(=S)N[C@H]3c4cccc(OC)c4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H26ClN3O4S/c1-4-34-19-14-12-18(13-15-19)31-26(36)30-23-20-6-5-7-21(33-3)24(20)35-27(31,2)22(23)25(32)29-17-10-8-16(28)9-11-17/h5-15,22-23H,4H2,1-3H3,(H,29,32)(H,30,36)/t22-,23-,27-/m0/s1
InChIKeySERBJLYCVOYBIY-WCYRKSIYSA-N
XLogP5.55
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.04
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,9S,13R)-N-(4-chlorophenyl)-10-(4-ethoxyphenyl)-6-methoxy-9-methyl-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-(4-chlorophenyl)-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 98045768
(1S,9S,13R)-10-(4-chlorophenyl)-6-methoxy-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 92694109
(1S,9R,13R)-N,10-bis(4-chlorophenyl)-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 98045245
(1S,9R,13S)-10-(4-bromophenyl)-N-(4-chlorophenyl)-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 98045244
(1R,9S,13S)-N-(4-chlorophenyl)-6-ethoxy-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 124747475
(1S,9R,13R)-10-(4-bromophenyl)-N-(4-chlorophenyl)-6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045275
(1S,9R,13R)-10-(3-chlorophenyl)-N-(4-chlorophenyl)-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 98045249
(1S,9S,13R)-10-(4-fluorophenyl)-6-methoxy-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 92694111
(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
(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
(1S,9S,13S)-10-(3-bromophenyl)-N-(4-chlorophenyl)-6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045326
(1S,9S,13R)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045747

Frequently Asked Questions

What is the IUPAC name of (1R,9S,13R)-N-(4-chlorophenyl)-10-(4-ethoxyphenyl)-6-methoxy-9-methyl-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,13R)-N-(4-chlorophenyl)-10-(4-ethoxyphenyl)-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 98045743) is (1R,9S,13R)-N-(4-chlorophenyl)-10-(4-ethoxyphenyl)-6-methoxy-9-methyl-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,13R)-N-(4-chlorophenyl)-10-(4-ethoxyphenyl)-6-methoxy-9-methyl-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,13R)-N-(4-chlorophenyl)-10-(4-ethoxyphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is CCOc1ccc(N2C(=S)N[C@H]3c4cccc(OC)c4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of (1R,9S,13R)-N-(4-chlorophenyl)-10-(4-ethoxyphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The InChIKey is SERBJLYCVOYBIY-WCYRKSIYSA-N. The full InChI is InChI=1S/C27H26ClN3O4S/c1-4-34-19-14-12-18(13-15-19)31-26(36)30-23-20-6-5-7-21(33-3)24(20)35-27(31,2)22(23)25(32)29-17-10-8-16(28)9-11-17/h5-15,22-23H,4H2,1-3H3,(H,29,32)(H,30,36)/t22-,23-,27-/m0/s1.
What are the key properties of (1R,9S,13R)-N-(4-chlorophenyl)-10-(4-ethoxyphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
(1R,9S,13R)-N-(4-chlorophenyl)-10-(4-ethoxyphenyl)-6-methoxy-9-methyl-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 524.04 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13R)-N-(4-chlorophenyl)-10-(4-ethoxyphenyl)-6-methoxy-9-methyl-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 98045743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).