(11S)-11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide

C38H48N6O4S — CID 170422942

About (11S)-11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide

(11S)-11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide (PubChem CID 170422942) has the molecular formula C38H48N6O4S and a molecular weight of 684.91 g/mol. Its IUPAC name is (11S)-11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide.

Molecular Properties

• Compound Name: (11S)-11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
• PubChem CID: 170422942
• Molecular Formula: C38H48N6O4S
• Molecular Weight: 684.91 g/mol
• Exact Mass: 684.35
• IUPAC Name: (11S)-11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
• SMILES: Cc1cccc(C(C)C)c1-c1nc2nc(c1C)OC[C@@H](CC(C)(C)C)C(Cc1ncc(N3CCOCC3)cn1)c1cccc(c1)S(=O)(=O)N2
• InChI: InChI=1S/C38H48N6O4S/c1-24(2)31-13-8-10-25(3)34(31)35-26(4)36-42-37(41-35)43-49(45,46)30-12-9-11-27(18-30)32(28(23-48-36)20-38(5,6)7)19-33-39-21-29(22-40-33)44-14-16-47-17-15-44/h8-13,18,21-22,24,28,32H,14-17,19-20,23H2,1-7H3,(H,41,42,43)/t28-,32?/m1/s1
• InChIKey: VPOKIPNZAMDOGR-MOFFZIGISA-N
• XLogP: 7.08
• TPSA: 119.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.91
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11S)-11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?

The IUPAC name of (11S)-11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide (CID 170422942) is (11S)-11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide.

What is the SMILES notation for (11S)-11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?

The canonical SMILES for (11S)-11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide is Cc1cccc(C(C)C)c1-c1nc2nc(c1C)OC[C@@H](CC(C)(C)C)C(Cc1ncc(N3CCOCC3)cn1)c1cccc(c1)S(=O)(=O)N2.

What is the InChIKey of (11S)-11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?

The InChIKey is VPOKIPNZAMDOGR-MOFFZIGISA-N. The full InChI is InChI=1S/C38H48N6O4S/c1-24(2)31-13-8-10-25(3)34(31)35-26(4)36-42-37(41-35)43-49(45,46)30-12-9-11-27(18-30)32(28(23-48-36)20-38(5,6)7)19-33-39-21-29(22-40-33)44-14-16-47-17-15-44/h8-13,18,21-22,24,28,32H,14-17,19-20,23H2,1-7H3,(H,41,42,43)/t28-,32?/m1/s1.

What are the key properties of (11S)-11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?

(11S)-11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide has a molecular weight of 684.91 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide is sourced from PubChem (CID 170422942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).