12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one

C30H38N6O5S — CID 147442923

IUPAC12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one
SMILESCC1(CCOc2ccn(-c3ccc4c(n3)N3CC(CCCCOc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)n2)CC1
InChIInChI=1S/C30H38N6O5S/c1-29(2)19-21-7-4-5-17-40-24-8-6-9-26(32-24)42(38,39)34-28(37)22-10-11-23(31-27(22)35(29)20-21)36-16-12-25(33-36)41-18-15-30(3)13-14-30/h6,8-12,16,21H,4-5,7,13-15,17-20H2,1-3H3,(H,34,37)
InChIKeyDWOGUKBRQLRAGT-UHFFFAOYSA-N
MW594.74 g/mol
LogP4.52
Rot. Bonds5

About 12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one

12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one (PubChem CID 147442923) has the molecular formula C30H38N6O5S and a molecular weight of 594.74 g/mol. Its IUPAC name is 12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one.

Molecular Properties

Compound Name12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one
PubChem CID147442923
Molecular FormulaC30H38N6O5S
Molecular Weight594.74 g/mol
Exact Mass594.26
IUPAC Name12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one
SMILESCC1(CCOc2ccn(-c3ccc4c(n3)N3CC(CCCCOc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)n2)CC1
InChIInChI=1S/C30H38N6O5S/c1-29(2)19-21-7-4-5-17-40-24-8-6-9-26(32-24)42(38,39)34-28(37)22-10-11-23(31-27(22)35(29)20-21)36-16-12-25(33-36)41-18-15-30(3)13-14-30/h6,8-12,16,21H,4-5,7,13-15,17-20H2,1-3H3,(H,34,37)
InChIKeyDWOGUKBRQLRAGT-UHFFFAOYSA-N
XLogP4.52
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.74
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one with MolForge

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Related Compounds

12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11-triazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 158130911
(18S)-20,20,22-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14-tetrazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
CID 161351584
12,21,21-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one
CID 159798150
20,20,22-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
CID 158489500
(14R)-8-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 139400142
(14S)-8-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 160958958
12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 139428265
8-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 139400166
4-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;(18R)-4-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
CID 158940243
(14S)-12,12-dimethyl-2,2-dioxo-18-(2H-tetrazol-5-ylmethyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-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 164519151
(18R)-4-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
CID 139400193
(14S)-8-[3-(2-hydroxy-2-spiro[2.3]hexan-6-ylethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 139399987

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one?
The IUPAC name of 12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one (CID 147442923) is 12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one.
What is the SMILES notation for 12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one?
The canonical SMILES for 12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one is CC1(CCOc2ccn(-c3ccc4c(n3)N3CC(CCCCOc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)n2)CC1.
What is the InChIKey of 12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one?
The InChIKey is DWOGUKBRQLRAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O5S/c1-29(2)19-21-7-4-5-17-40-24-8-6-9-26(32-24)42(38,39)34-28(37)22-10-11-23(31-27(22)35(29)20-21)36-16-12-25(33-36)41-18-15-30(3)13-14-30/h6,8-12,16,21H,4-5,7,13-15,17-20H2,1-3H3,(H,34,37).
What are the key properties of 12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one?
12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one has a molecular weight of 594.74 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-19-oxa-2λ6-thia-3,9,11,24-tetrazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one is sourced from PubChem (CID 147442923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).