(7R)-N-(5-chloro-2,4-dimethoxyphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C24H26ClN3O3S — CID 92873552

About (7R)-N-(5-chloro-2,4-dimethoxyphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7R)-N-(5-chloro-2,4-dimethoxyphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92873552) has the molecular formula C24H26ClN3O3S and a molecular weight of 472.01 g/mol. Its IUPAC name is (7R)-N-(5-chloro-2,4-dimethoxyphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: (7R)-N-(5-chloro-2,4-dimethoxyphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 92873552
• Molecular Formula: C24H26ClN3O3S
• Molecular Weight: 472.01 g/mol
• Exact Mass: 471.14
• IUPAC Name: (7R)-N-(5-chloro-2,4-dimethoxyphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: COc1cc(OC)c(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@H]2C)cc1Cl
• InChI: InChI=1S/C24H26ClN3O3S/c1-14-19-8-6-10-27(19)23-16(15-7-4-5-9-22(15)32-23)13-28(14)24(29)26-18-11-17(25)20(30-2)12-21(18)31-3/h6,8,10-12,14H,4-5,7,9,13H2,1-3H3,(H,26,29)/t14-/m1/s1
• InChIKey: CCODSUHJANXXNJ-CQSZACIVSA-N
• XLogP: 6.20
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.01
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(5-chloro-2,4-dimethoxyphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The IUPAC name of (7R)-N-(5-chloro-2,4-dimethoxyphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92873552) is (7R)-N-(5-chloro-2,4-dimethoxyphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

What is the SMILES notation for (7R)-N-(5-chloro-2,4-dimethoxyphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The canonical SMILES for (7R)-N-(5-chloro-2,4-dimethoxyphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is COc1cc(OC)c(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@H]2C)cc1Cl.

What is the InChIKey of (7R)-N-(5-chloro-2,4-dimethoxyphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The InChIKey is CCODSUHJANXXNJ-CQSZACIVSA-N. The full InChI is InChI=1S/C24H26ClN3O3S/c1-14-19-8-6-10-27(19)23-16(15-7-4-5-9-22(15)32-23)13-28(14)24(29)26-18-11-17(25)20(30-2)12-21(18)31-3/h6,8,10-12,14H,4-5,7,9,13H2,1-3H3,(H,26,29)/t14-/m1/s1.

What are the key properties of (7R)-N-(5-chloro-2,4-dimethoxyphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

(7R)-N-(5-chloro-2,4-dimethoxyphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 472.01 g/mol, XLogP of 6.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-N-(5-chloro-2,4-dimethoxyphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 92873552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).