3-[(2S)-2-[6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]propyl]-N,N-dimethylcyclobutan-1-amine

C35H48N4OS — CID 167016416

IUPAC3-[(2S)-2-[6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]propyl]-N,N-dimethylcyclobutan-1-amine
SMILESCc1cccc(C)c1-c1nc2nc(c1C)OCC(CC(C)C)C([C@@H](C)CC1CC(N(C)C)C1)c1cccc(c1)SN2
InChIInChI=1S/C35H48N4OS/c1-21(2)15-28-20-40-34-25(6)33(31-22(3)11-9-12-23(31)4)36-35(37-34)38-41-30-14-10-13-27(19-30)32(28)24(5)16-26-17-29(18-26)39(7)8/h9-14,19,21,24,26,28-29,32H,15-18,20H2,1-8H3,(H,36,37,38)/t24-,26?,28?,29?,32?/m0/s1
InChIKeyCFJPSXCELXJZHU-VFFLCIKYSA-N
MW572.86 g/mol
LogP8.69
Rot. Bonds7

About 3-[(2S)-2-[6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]propyl]-N,N-dimethylcyclobutan-1-amine

3-[(2S)-2-[6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]propyl]-N,N-dimethylcyclobutan-1-amine (PubChem CID 167016416) has the molecular formula C35H48N4OS and a molecular weight of 572.86 g/mol. Its IUPAC name is 3-[(2S)-2-[6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]propyl]-N,N-dimethylcyclobutan-1-amine.

Molecular Properties

Compound Name3-[(2S)-2-[6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]propyl]-N,N-dimethylcyclobutan-1-amine
PubChem CID167016416
Molecular FormulaC35H48N4OS
Molecular Weight572.86 g/mol
Exact Mass572.35
IUPAC Name3-[(2S)-2-[6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]propyl]-N,N-dimethylcyclobutan-1-amine
SMILESCc1cccc(C)c1-c1nc2nc(c1C)OCC(CC(C)C)C([C@@H](C)CC1CC(N(C)C)C1)c1cccc(c1)SN2
InChIInChI=1S/C35H48N4OS/c1-21(2)15-28-20-40-34-25(6)33(31-22(3)11-9-12-23(31)4)36-35(37-34)38-41-30-14-10-13-27(19-30)32(28)24(5)16-26-17-29(18-26)39(7)8/h9-14,19,21,24,26,28-29,32H,15-18,20H2,1-8H3,(H,36,37,38)/t24-,26?,28?,29?,32?/m0/s1
InChIKeyCFJPSXCELXJZHU-VFFLCIKYSA-N
XLogP8.69
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.86
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[(2S)-2-[6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]propyl]-N,N-dimethylcyclobutan-1-amine?
The IUPAC name of 3-[(2S)-2-[6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]propyl]-N,N-dimethylcyclobutan-1-amine (CID 167016416) is 3-[(2S)-2-[6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]propyl]-N,N-dimethylcyclobutan-1-amine.
What is the SMILES notation for 3-[(2S)-2-[6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]propyl]-N,N-dimethylcyclobutan-1-amine?
The canonical SMILES for 3-[(2S)-2-[6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]propyl]-N,N-dimethylcyclobutan-1-amine is Cc1cccc(C)c1-c1nc2nc(c1C)OCC(CC(C)C)C([C@@H](C)CC1CC(N(C)C)C1)c1cccc(c1)SN2.
What is the InChIKey of 3-[(2S)-2-[6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]propyl]-N,N-dimethylcyclobutan-1-amine?
The InChIKey is CFJPSXCELXJZHU-VFFLCIKYSA-N. The full InChI is InChI=1S/C35H48N4OS/c1-21(2)15-28-20-40-34-25(6)33(31-22(3)11-9-12-23(31)4)36-35(37-34)38-41-30-14-10-13-27(19-30)32(28)24(5)16-26-17-29(18-26)39(7)8/h9-14,19,21,24,26,28-29,32H,15-18,20H2,1-8H3,(H,36,37,38)/t24-,26?,28?,29?,32?/m0/s1.
What are the key properties of 3-[(2S)-2-[6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]propyl]-N,N-dimethylcyclobutan-1-amine?
3-[(2S)-2-[6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]propyl]-N,N-dimethylcyclobutan-1-amine has a molecular weight of 572.86 g/mol, XLogP of 8.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]propyl]-N,N-dimethylcyclobutan-1-amine is sourced from PubChem (CID 167016416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).