4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine

C35H48N4O4S — CID 170418127

About 4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine

4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine (PubChem CID 170418127) has the molecular formula C35H48N4O4S and a molecular weight of 620.86 g/mol. Its IUPAC name is 4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine.

Molecular Properties

• Compound Name: 4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine
• PubChem CID: 170418127
• Molecular Formula: C35H48N4O4S
• Molecular Weight: 620.86 g/mol
• Exact Mass: 620.34
• IUPAC Name: 4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine
• SMILES: COCCN(C)C1CCC(C2c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)C)CC1
• InChI: InChI=1S/C35H48N4O4S/c1-23(2)19-28-22-43-32-21-31(33-24(3)9-7-10-25(33)4)36-35(37-32)38-44(40,41)30-12-8-11-27(20-30)34(28)26-13-15-29(16-14-26)39(5)17-18-42-6/h7-12,20-21,23,26,28-29,34H,13-19,22H2,1-6H3,(H,36,37,38)/t26?,28-,29?,34?/m1/s1
• InChIKey: XUVUVUSGEAHFSI-SAIFNQRVSA-N
• XLogP: 6.84
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.86
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine?

The IUPAC name of 4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine (CID 170418127) is 4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine.

What is the SMILES notation for 4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine?

The canonical SMILES for 4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine is COCCN(C)C1CCC(C2c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)C)CC1.

What is the InChIKey of 4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine?

The InChIKey is XUVUVUSGEAHFSI-SAIFNQRVSA-N. The full InChI is InChI=1S/C35H48N4O4S/c1-23(2)19-28-22-43-32-21-31(33-24(3)9-7-10-25(33)4)36-35(37-32)38-44(40,41)30-12-8-11-27(20-30)34(28)26-13-15-29(16-14-26)39(5)17-18-42-6/h7-12,20-21,23,26,28-29,34H,13-19,22H2,1-6H3,(H,36,37,38)/t26?,28-,29?,34?/m1/s1.

What are the key properties of 4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine?

4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine has a molecular weight of 620.86 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine is sourced from PubChem (CID 170418127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).