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

C28H26BrN3O4S — CID 98045824

IUPAC(1R,9S,13R)-10-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-(2,4-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N(Cc4ccc5c(c4)OCO5)[C@@]2(C)Oc2ccc(Br)cc23)c(C)c1
InChIInChI=1S/C28H26BrN3O4S/c1-15-4-7-20(16(2)10-15)30-26(33)24-25-19-12-18(29)6-9-21(19)36-28(24,3)32(27(37)31-25)13-17-5-8-22-23(11-17)35-14-34-22/h4-12,24-25H,13-14H2,1-3H3,(H,30,33)(H,31,37)/t24-,25-,28-/m0/s1
InChIKeyDNSBVBWTTQDCPG-VBOOUTDYSA-N
MW580.50 g/mol
LogP5.59
Rot. Bonds4

About (1R,9S,13R)-10-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-(2,4-dimethylphenyl)-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)-10-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-(2,4-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 98045824) has the molecular formula C28H26BrN3O4S and a molecular weight of 580.50 g/mol. Its IUPAC name is (1R,9S,13R)-10-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-(2,4-dimethylphenyl)-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)-10-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-(2,4-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID98045824
Molecular FormulaC28H26BrN3O4S
Molecular Weight580.50 g/mol
Exact Mass579.08
IUPAC Name(1R,9S,13R)-10-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-(2,4-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N(Cc4ccc5c(c4)OCO5)[C@@]2(C)Oc2ccc(Br)cc23)c(C)c1
InChIInChI=1S/C28H26BrN3O4S/c1-15-4-7-20(16(2)10-15)30-26(33)24-25-19-12-18(29)6-9-21(19)36-28(24,3)32(27(37)31-25)13-17-5-8-22-23(11-17)35-14-34-22/h4-12,24-25H,13-14H2,1-3H3,(H,30,33)(H,31,37)/t24-,25-,28-/m0/s1
InChIKeyDNSBVBWTTQDCPG-VBOOUTDYSA-N
XLogP5.59
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.50
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,9S,13R)-10-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-(2,4-dimethylphenyl)-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

(1S,9R,13R)-4-bromo-N-(2,4-dimethylphenyl)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045828
10-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-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 4075660
(1R,9S,13R)-4-bromo-10-cyclohexyl-N-(2,4-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98197106
(1R,9S,13S)-4-bromo-N-(2,4-dimethylphenyl)-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 99947595
4-bromo-N-(2,4-dimethylphenyl)-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 4250472
(1S,9R,13R)-4-chloro-N-(2,4-dimethylphenyl)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045814
10-(4-bromophenyl)-4-chloro-N-(2,4-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 4250466
N-(2,4-dimethylphenyl)-9,10-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 5225054
(1S,9S,13R)-4-chloro-N-(2,4-dimethylphenyl)-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 93191984
(1S,9S,13R)-4-chloro-N-(2,4-dimethylphenyl)-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 92694169
1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955363
(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

Frequently Asked Questions

What is the IUPAC name of (1R,9S,13R)-10-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-(2,4-dimethylphenyl)-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)-10-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-(2,4-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 98045824) is (1R,9S,13R)-10-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-(2,4-dimethylphenyl)-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)-10-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-(2,4-dimethylphenyl)-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)-10-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-(2,4-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is Cc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N(Cc4ccc5c(c4)OCO5)[C@@]2(C)Oc2ccc(Br)cc23)c(C)c1.
What is the InChIKey of (1R,9S,13R)-10-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-(2,4-dimethylphenyl)-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 DNSBVBWTTQDCPG-VBOOUTDYSA-N. The full InChI is InChI=1S/C28H26BrN3O4S/c1-15-4-7-20(16(2)10-15)30-26(33)24-25-19-12-18(29)6-9-21(19)36-28(24,3)32(27(37)31-25)13-17-5-8-22-23(11-17)35-14-34-22/h4-12,24-25H,13-14H2,1-3H3,(H,30,33)(H,31,37)/t24-,25-,28-/m0/s1.
What are the key properties of (1R,9S,13R)-10-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-(2,4-dimethylphenyl)-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)-10-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-(2,4-dimethylphenyl)-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 580.50 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13R)-10-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-(2,4-dimethylphenyl)-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 98045824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).