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

C32H39N5O5S — CID 170403287

IUPAC1'-(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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)NCC1(CCN(C(=O)CC(C)(C)C)CC1)CO2
InChIInChI=1S/C32H39N5O5S/c1-21-8-6-9-22(2)28(21)25-17-26-35-30(34-25)36-43(40,41)24-11-7-10-23(16-24)29(39)33-19-32(20-42-26)12-14-37(15-13-32)27(38)18-31(3,4)5/h6-11,16-17H,12-15,18-20H2,1-5H3,(H,33,39)(H,34,35,36)
InChIKeyBDJLJCUCJJQYAH-UHFFFAOYSA-N
MW605.76 g/mol
LogP4.73
Rot. Bonds2

About 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

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 (PubChem CID 170403287) has the molecular formula C32H39N5O5S and a molecular weight of 605.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1'-(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
PubChem CID170403287
Molecular FormulaC32H39N5O5S
Molecular Weight605.76 g/mol
Exact Mass605.27
IUPAC Name1'-(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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)NCC1(CCN(C(=O)CC(C)(C)C)CC1)CO2
InChIInChI=1S/C32H39N5O5S/c1-21-8-6-9-22(2)28(21)25-17-26-35-30(34-25)36-43(40,41)24-11-7-10-23(16-24)29(39)33-19-32(20-42-26)12-14-37(15-13-32)27(38)18-31(3,4)5/h6-11,16-17H,12-15,18-20H2,1-5H3,(H,33,39)(H,34,35,36)
InChIKeyBDJLJCUCJJQYAH-UHFFFAOYSA-N
XLogP4.73
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.76
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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-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
tert-butyl (4S)-4-[[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'-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 170403226
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)-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
(11R)-12-[[2-(dimethylamino)spiro[3.3]heptan-2-yl]methyl]-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 171464430
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)NCC1(CCN(C(=O)CC(C)(C)C)CC1)CO2.
What is the InChIKey of 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?
The InChIKey is BDJLJCUCJJQYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O5S/c1-21-8-6-9-22(2)28(21)25-17-26-35-30(34-25)36-43(40,41)24-11-7-10-23(16-24)29(39)33-19-32(20-42-26)12-14-37(15-13-32)27(38)18-31(3,4)5/h6-11,16-17H,12-15,18-20H2,1-5H3,(H,33,39)(H,34,35,36).
What are the key properties of 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?
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 has a molecular weight of 605.76 g/mol, XLogP of 4.73, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170403287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).