(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

C29H38N6O4S — CID 161351584

IUPAC(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
SMILESCc1c2ccn1CCC[C@@H]1CN(c3nc(-n4ccc(OCCC5(C)CC5)n4)ccc3C(=O)NS2(=O)=O)C(C)(C)C1
InChIInChI=1S/C29H38N6O4S/c1-20-23-9-15-33(20)14-5-6-21-18-28(2,3)34(19-21)26-22(27(36)32-40(23,37)38)7-8-24(30-26)35-16-10-25(31-35)39-17-13-29(4)11-12-29/h7-10,15-16,21H,5-6,11-14,17-19H2,1-4H3,(H,32,36)/t21-/m0/s1
InChIKeyVMNYBDRDRLBTCQ-NRFANRHFSA-N
MW566.73 g/mol
LogP4.46
Rot. Bonds5

About (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

(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 (PubChem CID 161351584) has the molecular formula C29H38N6O4S and a molecular weight of 566.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161351584
Molecular FormulaC29H38N6O4S
Molecular Weight566.73 g/mol
Exact Mass566.27
IUPAC Name(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
SMILESCc1c2ccn1CCC[C@@H]1CN(c3nc(-n4ccc(OCCC5(C)CC5)n4)ccc3C(=O)NS2(=O)=O)C(C)(C)C1
InChIInChI=1S/C29H38N6O4S/c1-20-23-9-15-33(20)14-5-6-21-18-28(2,3)34(19-21)26-22(27(36)32-40(23,37)38)7-8-24(30-26)35-16-10-25(31-35)39-17-13-29(4)11-12-29/h7-10,15-16,21H,5-6,11-14,17-19H2,1-4H3,(H,32,36)/t21-/m0/s1
InChIKeyVMNYBDRDRLBTCQ-NRFANRHFSA-N
XLogP4.46
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.73
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

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
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
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
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
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
(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
4-[3-(2-dispiro[2.0.34.13]octan-8-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;molecular hydrogen
CID 153336154
(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-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-20-hydroxy-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one
CID 139400077
(14S)-12,12,20-trimethyl-2,2-dioxo-8-[3-(1,1,2,2-tetradeuterio-2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one
CID 160677060
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c2ccn1CCC[C@@H]1CN(c3nc(-n4ccc(OCCC5(C)CC5)n4)ccc3C(=O)NS2(=O)=O)C(C)(C)C1.
What is the InChIKey of (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?
The InChIKey is VMNYBDRDRLBTCQ-NRFANRHFSA-N. The full InChI is InChI=1S/C29H38N6O4S/c1-20-23-9-15-33(20)14-5-6-21-18-28(2,3)34(19-21)26-22(27(36)32-40(23,37)38)7-8-24(30-26)35-16-10-25(31-35)39-17-13-29(4)11-12-29/h7-10,15-16,21H,5-6,11-14,17-19H2,1-4H3,(H,32,36)/t21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 566.73 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161351584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).