(14S)-12,12-dimethyl-2,2-dioxo-8-(1-oxo-2-azaspiro[4.5]decan-2-yl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C29H38N6O4S — CID 139400249

IUPAC(14S)-12,12-dimethyl-2,2-dioxo-8-(1-oxo-2-azaspiro[4.5]decan-2-yl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCC5(CCCCC5)C4=O)nc3N1C2
InChIInChI=1S/C29H38N6O4S/c1-28(2)18-20-8-7-16-30-22-9-6-10-24(31-22)40(38,39)33-26(36)21-11-12-23(32-25(21)35(28)19-20)34-17-15-29(27(34)37)13-4-3-5-14-29/h6,9-12,20H,3-5,7-8,13-19H2,1-2H3,(H,30,31)(H,33,36)/t20-/m0/s1
InChIKeySPZCVCSDPFHBAO-FQEVSTJZSA-N
MW566.73 g/mol
LogP4.09
Rot. Bonds1

About (14S)-12,12-dimethyl-2,2-dioxo-8-(1-oxo-2-azaspiro[4.5]decan-2-yl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

(14S)-12,12-dimethyl-2,2-dioxo-8-(1-oxo-2-azaspiro[4.5]decan-2-yl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 139400249) has the molecular formula C29H38N6O4S and a molecular weight of 566.73 g/mol. Its IUPAC name is (14S)-12,12-dimethyl-2,2-dioxo-8-(1-oxo-2-azaspiro[4.5]decan-2-yl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

Compound Name(14S)-12,12-dimethyl-2,2-dioxo-8-(1-oxo-2-azaspiro[4.5]decan-2-yl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
PubChem CID139400249
Molecular FormulaC29H38N6O4S
Molecular Weight566.73 g/mol
Exact Mass566.27
IUPAC Name(14S)-12,12-dimethyl-2,2-dioxo-8-(1-oxo-2-azaspiro[4.5]decan-2-yl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCC5(CCCCC5)C4=O)nc3N1C2
InChIInChI=1S/C29H38N6O4S/c1-28(2)18-20-8-7-16-30-22-9-6-10-24(31-22)40(38,39)33-26(36)21-11-12-23(32-25(21)35(28)19-20)34-17-15-29(27(34)37)13-4-3-5-14-29/h6,9-12,20H,3-5,7-8,13-19H2,1-2H3,(H,30,31)(H,33,36)/t20-/m0/s1
InChIKeySPZCVCSDPFHBAO-FQEVSTJZSA-N
XLogP4.09
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.73
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (14S)-12,12-dimethyl-2,2-dioxo-8-(1-oxo-2-azaspiro[4.5]decan-2-yl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one with MolForge

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Related Compounds

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide
CID 162426823
(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutyl)imidazolidin-1-yl]-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 139399861
(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-1-yl]-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 139399909
Preparation of (14S)-12,12-dimethyl-8-(2-oxo-3-{3-[1-(trifluoromethyl)cyclopropyl]propyl}imidazolidin-1-yl)-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione
CID 139400063
Preparation of (14S)-12,12-dimethyl-8-(2-oxo-3-{2-[1-(trifluoromethyl) cyclopropyl]ethoxy}pyrrolidin-1-yl)-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione
CID 139400067
Preparation of (14S)-12,12-dimethyl-8-(2-oxo-3-{2-[1-(trifluoromethyl)cyclopropyl]ethyl}imidazolidin-1-yl)-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione
CID 139400087
Preparation of (14S)-8-{3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl}-12,12-dimethyl-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione
CID 139400107
(14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]pyrrolidin-1-yl]-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 139400183
(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 139400190
Preparation of (14S)-12,12-dimethyl-8-(2-oxo-3-{[4-(trifluoromethyl)cyclohexyl]methyl}imidazolidin-1-yl)-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione
CID 139400229
(14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 139400254
(14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrrolidin-1-yl]-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 139400284

Frequently Asked Questions

What is the IUPAC name of (14S)-12,12-dimethyl-2,2-dioxo-8-(1-oxo-2-azaspiro[4.5]decan-2-yl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The IUPAC name of (14S)-12,12-dimethyl-2,2-dioxo-8-(1-oxo-2-azaspiro[4.5]decan-2-yl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 139400249) is (14S)-12,12-dimethyl-2,2-dioxo-8-(1-oxo-2-azaspiro[4.5]decan-2-yl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.
What is the SMILES notation for (14S)-12,12-dimethyl-2,2-dioxo-8-(1-oxo-2-azaspiro[4.5]decan-2-yl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The canonical SMILES for (14S)-12,12-dimethyl-2,2-dioxo-8-(1-oxo-2-azaspiro[4.5]decan-2-yl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCC5(CCCCC5)C4=O)nc3N1C2.
What is the InChIKey of (14S)-12,12-dimethyl-2,2-dioxo-8-(1-oxo-2-azaspiro[4.5]decan-2-yl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The InChIKey is SPZCVCSDPFHBAO-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H38N6O4S/c1-28(2)18-20-8-7-16-30-22-9-6-10-24(31-22)40(38,39)33-26(36)21-11-12-23(32-25(21)35(28)19-20)34-17-15-29(27(34)37)13-4-3-5-14-29/h6,9-12,20H,3-5,7-8,13-19H2,1-2H3,(H,30,31)(H,33,36)/t20-/m0/s1.
What are the key properties of (14S)-12,12-dimethyl-2,2-dioxo-8-(1-oxo-2-azaspiro[4.5]decan-2-yl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
(14S)-12,12-dimethyl-2,2-dioxo-8-(1-oxo-2-azaspiro[4.5]decan-2-yl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 566.73 g/mol, XLogP of 4.09, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-12,12-dimethyl-2,2-dioxo-8-(1-oxo-2-azaspiro[4.5]decan-2-yl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 139400249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).