12-[(3-benzyl-3-methylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene

C39H47N3OS — CID 163244479

IUPAC12-[(3-benzyl-3-methylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene
SMILESCc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(CC1CC(C)(Cc3ccccc3)C1)C(CC(C)(C)C)CO2
InChIInChI=1S/C39H47N3OS/c1-26-12-10-13-27(2)36(26)34-20-35-41-37(40-34)42-44-32-17-11-16-30(19-32)33(31(25-43-35)24-38(3,4)5)18-29-22-39(6,23-29)21-28-14-8-7-9-15-28/h7-17,19-20,29,31,33H,18,21-25H2,1-6H3,(H,40,41,42)
InChIKeyONIVCJSQQHWJLB-UHFFFAOYSA-N
MW605.89 g/mol
LogP10.46
Rot. Bonds6

About 12-[(3-benzyl-3-methylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene

12-[(3-benzyl-3-methylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene (PubChem CID 163244479) has the molecular formula C39H47N3OS and a molecular weight of 605.89 g/mol. Its IUPAC name is 12-[(3-benzyl-3-methylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene.

Molecular Properties

Compound Name12-[(3-benzyl-3-methylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene
PubChem CID163244479
Molecular FormulaC39H47N3OS
Molecular Weight605.89 g/mol
Exact Mass605.34
IUPAC Name12-[(3-benzyl-3-methylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene
SMILESCc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(CC1CC(C)(Cc3ccccc3)C1)C(CC(C)(C)C)CO2
InChIInChI=1S/C39H47N3OS/c1-26-12-10-13-27(2)36(26)34-20-35-41-37(40-34)42-44-32-17-11-16-30(19-32)33(31(25-43-35)24-38(3,4)5)18-29-22-39(6,23-29)21-28-14-8-7-9-15-28/h7-17,19-20,29,31,33H,18,21-25H2,1-6H3,(H,40,41,42)
InChIKeyONIVCJSQQHWJLB-UHFFFAOYSA-N
XLogP10.46
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.89
LogP ≤ 510.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-[(3-benzyl-3-methylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene?
The IUPAC name of 12-[(3-benzyl-3-methylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene (CID 163244479) is 12-[(3-benzyl-3-methylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene.
What is the SMILES notation for 12-[(3-benzyl-3-methylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene?
The canonical SMILES for 12-[(3-benzyl-3-methylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene is Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(CC1CC(C)(Cc3ccccc3)C1)C(CC(C)(C)C)CO2.
What is the InChIKey of 12-[(3-benzyl-3-methylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene?
The InChIKey is ONIVCJSQQHWJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N3OS/c1-26-12-10-13-27(2)36(26)34-20-35-41-37(40-34)42-44-32-17-11-16-30(19-32)33(31(25-43-35)24-38(3,4)5)18-29-22-39(6,23-29)21-28-14-8-7-9-15-28/h7-17,19-20,29,31,33H,18,21-25H2,1-6H3,(H,40,41,42).
What are the key properties of 12-[(3-benzyl-3-methylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene?
12-[(3-benzyl-3-methylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene has a molecular weight of 605.89 g/mol, XLogP of 10.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3-benzyl-3-methylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene is sourced from PubChem (CID 163244479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).