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

C26H29BrClN3OS — CID 70845251

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

10-bromo-3-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide (PubChem CID 70845251) has the molecular formula C26H29BrClN3OS and a molecular weight of 546.96 g/mol. Its IUPAC name is 10-bromo-3-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide.

Molecular Properties

• Compound Name: 10-bromo-3-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide
• PubChem CID: 70845251
• Molecular Formula: C26H29BrClN3OS
• Molecular Weight: 546.96 g/mol
• Exact Mass: 545.09
• IUPAC Name: 10-bromo-3-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide
• SMILES: CC1C=C(Cl)C(n2nc(C(=O)NCC3CCC4CC3C4(C)C)c3c2-c2sc(Br)cc2C3)=CC1
• InChI: InChI=1S/C26H29BrClN3OS/c1-13-4-7-20(19(28)8-13)31-23-17(9-15-10-21(27)33-24(15)23)22(30-31)25(32)29-12-14-5-6-16-11-18(14)26(16,2)3/h7-8,10,13-14,16,18H,4-6,9,11-12H2,1-3H3,(H,29,32)
• InChIKey: CKAQHDRPQWNNIO-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.96
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10-bromo-3-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)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 10-bromo-3-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide (CID 70845251) is 10-bromo-3-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)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 10-bromo-3-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)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 10-bromo-3-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide is CC1C=C(Cl)C(n2nc(C(=O)NCC3CCC4CC3C4(C)C)c3c2-c2sc(Br)cc2C3)=CC1.

What is the InChIKey of 10-bromo-3-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide?

The InChIKey is CKAQHDRPQWNNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrClN3OS/c1-13-4-7-20(19(28)8-13)31-23-17(9-15-10-21(27)33-24(15)23)22(30-31)25(32)29-12-14-5-6-16-11-18(14)26(16,2)3/h7-8,10,13-14,16,18H,4-6,9,11-12H2,1-3H3,(H,29,32).

What are the key properties of 10-bromo-3-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide?

10-bromo-3-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)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 546.96 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-bromo-3-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)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 70845251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).