6-(2,6-dimethylphenyl)-N-(2,2-dimethylpropyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-carboxamide

C32H40N6O5S — CID 170403195

IUPAC6-(2,6-dimethylphenyl)-N-(2,2-dimethylpropyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-carboxamide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)NCC1(CCN(C(=O)NCC(C)(C)C)CC1)CO2
InChIInChI=1S/C32H40N6O5S/c1-21-8-6-9-22(2)27(21)25-17-26-36-29(35-25)37-44(41,42)24-11-7-10-23(16-24)28(39)33-19-32(20-43-26)12-14-38(15-13-32)30(40)34-18-31(3,4)5/h6-11,16-17H,12-15,18-20H2,1-5H3,(H,33,39)(H,34,40)(H,35,36,37)
InChIKeyMQSNWIFYVYPHII-UHFFFAOYSA-N
MW620.78 g/mol
LogP4.52
Rot. Bonds2

About 6-(2,6-dimethylphenyl)-N-(2,2-dimethylpropyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-carboxamide

6-(2,6-dimethylphenyl)-N-(2,2-dimethylpropyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-carboxamide (PubChem CID 170403195) has the molecular formula C32H40N6O5S and a molecular weight of 620.78 g/mol. Its IUPAC name is 6-(2,6-dimethylphenyl)-N-(2,2-dimethylpropyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name6-(2,6-dimethylphenyl)-N-(2,2-dimethylpropyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-carboxamide
PubChem CID170403195
Molecular FormulaC32H40N6O5S
Molecular Weight620.78 g/mol
Exact Mass620.28
IUPAC Name6-(2,6-dimethylphenyl)-N-(2,2-dimethylpropyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-carboxamide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)NCC1(CCN(C(=O)NCC(C)(C)C)CC1)CO2
InChIInChI=1S/C32H40N6O5S/c1-21-8-6-9-22(2)27(21)25-17-26-36-29(35-25)37-44(41,42)24-11-7-10-23(16-24)28(39)33-19-32(20-43-26)12-14-38(15-13-32)30(40)34-18-31(3,4)5/h6-11,16-17H,12-15,18-20H2,1-5H3,(H,33,39)(H,34,40)(H,35,36,37)
InChIKeyMQSNWIFYVYPHII-UHFFFAOYSA-N
XLogP4.52
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.78
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-(2,6-dimethylphenyl)-N-(2,2-dimethylpropyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1'-(3,3-dimethylbutanoyl)-6-(2,6-dimethylphenyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one
CID 170403287
N-benzyl-6-(2,6-dimethylphenyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-carboxamide
CID 170403198
1'-(2-amino-4-methylpentanoyl)-6-(2,6-dimethylphenyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one
CID 170403190
1'-(2-amino-3-phenylpropanoyl)-6-(2,6-dimethylphenyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one
CID 170403194
6-(2,6-dimethylphenyl)-1'-(8-ethoxy-4-oxo-1H-quinoline-3-carbonyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one
CID 170403241
(11R)-12-(7-acetyl-7-azaspiro[3.5]nonan-2-yl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163245289
(11R)-12-(3-amino-3-methylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163245260
2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-N-spiro[3.3]heptan-2-ylacetamide
CID 171463899
(11R)-6-(2,6-dimethylphenyl)-12-[7-[(2S)-2-hydroxypropanoyl]-7-azaspiro[3.5]nonan-2-yl]-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170401750
1'-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,11,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-10,4'-piperidine]-12-one
CID 170403326
(11R)-6-(2,6-dimethylphenyl)-11-ethyl-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen
CID 163243727
tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-6-azaspiro[3.4]octane-6-carboxylate;molecular hydrogen
CID 163245404

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylphenyl)-N-(2,2-dimethylpropyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-carboxamide?
The IUPAC name of 6-(2,6-dimethylphenyl)-N-(2,2-dimethylpropyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-carboxamide (CID 170403195) is 6-(2,6-dimethylphenyl)-N-(2,2-dimethylpropyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for 6-(2,6-dimethylphenyl)-N-(2,2-dimethylpropyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-carboxamide?
The canonical SMILES for 6-(2,6-dimethylphenyl)-N-(2,2-dimethylpropyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-carboxamide is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)NCC1(CCN(C(=O)NCC(C)(C)C)CC1)CO2.
What is the InChIKey of 6-(2,6-dimethylphenyl)-N-(2,2-dimethylpropyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-carboxamide?
The InChIKey is MQSNWIFYVYPHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O5S/c1-21-8-6-9-22(2)27(21)25-17-26-36-29(35-25)37-44(41,42)24-11-7-10-23(16-24)28(39)33-19-32(20-43-26)12-14-38(15-13-32)30(40)34-18-31(3,4)5/h6-11,16-17H,12-15,18-20H2,1-5H3,(H,33,39)(H,34,40)(H,35,36,37).
What are the key properties of 6-(2,6-dimethylphenyl)-N-(2,2-dimethylpropyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-carboxamide?
6-(2,6-dimethylphenyl)-N-(2,2-dimethylpropyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-carboxamide has a molecular weight of 620.78 g/mol, XLogP of 4.52, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethylphenyl)-N-(2,2-dimethylpropyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 170403195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).