3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide

C26H27Cl2N3OS — CID 46893966

IUPAC3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide
SMILESCc1cc2c(s1)-c1c(c(C(=O)NCC3CCC4CC3C4(C)C)nn1-c1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C26H27Cl2N3OS/c1-13-8-15-9-18-22(25(32)29-12-14-4-5-16-10-19(14)26(16,2)3)30-31(23(18)24(15)33-13)21-7-6-17(27)11-20(21)28/h6-8,11,14,16,19H,4-5,9-10,12H2,1-3H3,(H,29,32)
InChIKeyKMCNKJUGGBPCBQ-UHFFFAOYSA-N
MW500.50 g/mol
LogP6.92
Rot. Bonds4

About 3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide

3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide (PubChem CID 46893966) has the molecular formula C26H27Cl2N3OS and a molecular weight of 500.50 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide
PubChem CID46893966
Molecular FormulaC26H27Cl2N3OS
Molecular Weight500.50 g/mol
Exact Mass499.13
IUPAC Name3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide
SMILESCc1cc2c(s1)-c1c(c(C(=O)NCC3CCC4CC3C4(C)C)nn1-c1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C26H27Cl2N3OS/c1-13-8-15-9-18-22(25(32)29-12-14-4-5-16-10-19(14)26(16,2)3)30-31(23(18)24(15)33-13)21-7-6-17(27)11-20(21)28/h6-8,11,14,16,19H,4-5,9-10,12H2,1-3H3,(H,29,32)
InChIKeyKMCNKJUGGBPCBQ-UHFFFAOYSA-N
XLogP6.92
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.50
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide (CID 46893966) is 3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide is Cc1cc2c(s1)-c1c(c(C(=O)NCC3CCC4CC3C4(C)C)nn1-c1ccc(Cl)cc1Cl)C2.
What is the InChIKey of 3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide?
The InChIKey is KMCNKJUGGBPCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3OS/c1-13-8-15-9-18-22(25(32)29-12-14-4-5-16-10-19(14)26(16,2)3)30-31(23(18)24(15)33-13)21-7-6-17(27)11-20(21)28/h6-8,11,14,16,19H,4-5,9-10,12H2,1-3H3,(H,29,32).
What are the key properties of 3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide?
3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide has a molecular weight of 500.50 g/mol, XLogP of 6.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide is sourced from PubChem (CID 46893966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).