(11S)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-(2-methylpropyl)-6-(2-phenylphenyl)-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

C38H44N4O3S — CID 170414894

About (11S)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-(2-methylpropyl)-6-(2-phenylphenyl)-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)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-(2-methylpropyl)-6-(2-phenylphenyl)-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 170414894) has the molecular formula C38H44N4O3S and a molecular weight of 636.86 g/mol. Its IUPAC name is (11S)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-(2-methylpropyl)-6-(2-phenylphenyl)-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)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-(2-methylpropyl)-6-(2-phenylphenyl)-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: 170414894
• Molecular Formula: C38H44N4O3S
• Molecular Weight: 636.86 g/mol
• Exact Mass: 636.31
• IUPAC Name: (11S)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-(2-methylpropyl)-6-(2-phenylphenyl)-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: CC(C)C[C@@H]1COc2cc(-c3ccccc3-c3ccccc3)nc(n2)NS(=O)(=O)c2cccc(c2)C1C1CC2(CCN(C)CC2)C1
• InChI: InChI=1S/C38H44N4O3S/c1-26(2)20-29-25-45-35-22-34(33-15-8-7-14-32(33)27-10-5-4-6-11-27)39-37(40-35)41-46(43,44)31-13-9-12-28(21-31)36(29)30-23-38(24-30)16-18-42(3)19-17-38/h4-15,21-22,26,29-30,36H,16-20,23-25H2,1-3H3,(H,39,40,41)/t29-,36?/m1/s1
• InChIKey: LDIRHHQRTIVYNS-NDPHRHSWSA-N
• XLogP: 7.87
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.86
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (11S)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-(2-methylpropyl)-6-(2-phenylphenyl)-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)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-(2-methylpropyl)-6-(2-phenylphenyl)-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 170414894) is (11S)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-(2-methylpropyl)-6-(2-phenylphenyl)-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)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-(2-methylpropyl)-6-(2-phenylphenyl)-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)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-(2-methylpropyl)-6-(2-phenylphenyl)-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 CC(C)C[C@@H]1COc2cc(-c3ccccc3-c3ccccc3)nc(n2)NS(=O)(=O)c2cccc(c2)C1C1CC2(CCN(C)CC2)C1.

What is the InChIKey of (11S)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-(2-methylpropyl)-6-(2-phenylphenyl)-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 LDIRHHQRTIVYNS-NDPHRHSWSA-N. The full InChI is InChI=1S/C38H44N4O3S/c1-26(2)20-29-25-45-35-22-34(33-15-8-7-14-32(33)27-10-5-4-6-11-27)39-37(40-35)41-46(43,44)31-13-9-12-28(21-31)36(29)30-23-38(24-30)16-18-42(3)19-17-38/h4-15,21-22,26,29-30,36H,16-20,23-25H2,1-3H3,(H,39,40,41)/t29-,36?/m1/s1.

What are the key properties of (11S)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-(2-methylpropyl)-6-(2-phenylphenyl)-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)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-(2-methylpropyl)-6-(2-phenylphenyl)-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 636.86 g/mol, XLogP of 7.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-(2-methylpropyl)-6-(2-phenylphenyl)-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 170414894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).