20,20-dimethyl-10,10-dioxo-4-(2-oxopyrrolidin-1-yl)-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

C22H28N6O4S — CID 139428953

IUPAC20,20-dimethyl-10,10-dioxo-4-(2-oxopyrrolidin-1-yl)-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
SMILESCC1(C)CC2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCCC4=O)nc3N1C2
InChIInChI=1S/C22H28N6O4S/c1-22(2)13-15-5-3-10-26-12-9-18(24-26)33(31,32)25-21(30)16-7-8-17(23-20(16)28(22)14-15)27-11-4-6-19(27)29/h7-9,12,15H,3-6,10-11,13-14H2,1-2H3,(H,25,30)
InChIKeyUCPYVVXYYYYECD-UHFFFAOYSA-N
MW472.57 g/mol
LogP1.92
Rot. Bonds1

About 20,20-dimethyl-10,10-dioxo-4-(2-oxopyrrolidin-1-yl)-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

20,20-dimethyl-10,10-dioxo-4-(2-oxopyrrolidin-1-yl)-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 (PubChem CID 139428953) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 20,20-dimethyl-10,10-dioxo-4-(2-oxopyrrolidin-1-yl)-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 Properties

Compound Name20,20-dimethyl-10,10-dioxo-4-(2-oxopyrrolidin-1-yl)-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
PubChem CID139428953
Molecular FormulaC22H28N6O4S
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC Name20,20-dimethyl-10,10-dioxo-4-(2-oxopyrrolidin-1-yl)-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
SMILESCC1(C)CC2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCCC4=O)nc3N1C2
InChIInChI=1S/C22H28N6O4S/c1-22(2)13-15-5-3-10-26-12-9-18(24-26)33(31,32)25-21(30)16-7-8-17(23-20(16)28(22)14-15)27-11-4-6-19(27)29/h7-9,12,15H,3-6,10-11,13-14H2,1-2H3,(H,25,30)
InChIKeyUCPYVVXYYYYECD-UHFFFAOYSA-N
XLogP1.92
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 20,20-dimethyl-10,10-dioxo-4-(2-oxopyrrolidin-1-yl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20,20-dimethyl-10,10-dioxo-4-(2-oxopyrrolidin-1-yl)-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?
The IUPAC name of 20,20-dimethyl-10,10-dioxo-4-(2-oxopyrrolidin-1-yl)-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 139428953) is 20,20-dimethyl-10,10-dioxo-4-(2-oxopyrrolidin-1-yl)-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.
What is the SMILES notation for 20,20-dimethyl-10,10-dioxo-4-(2-oxopyrrolidin-1-yl)-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?
The canonical SMILES for 20,20-dimethyl-10,10-dioxo-4-(2-oxopyrrolidin-1-yl)-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 is CC1(C)CC2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCCC4=O)nc3N1C2.
What is the InChIKey of 20,20-dimethyl-10,10-dioxo-4-(2-oxopyrrolidin-1-yl)-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?
The InChIKey is UCPYVVXYYYYECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S/c1-22(2)13-15-5-3-10-26-12-9-18(24-26)33(31,32)25-21(30)16-7-8-17(23-20(16)28(22)14-15)27-11-4-6-19(27)29/h7-9,12,15H,3-6,10-11,13-14H2,1-2H3,(H,25,30).
What are the key properties of 20,20-dimethyl-10,10-dioxo-4-(2-oxopyrrolidin-1-yl)-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?
20,20-dimethyl-10,10-dioxo-4-(2-oxopyrrolidin-1-yl)-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 has a molecular weight of 472.57 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 20,20-dimethyl-10,10-dioxo-4-(2-oxopyrrolidin-1-yl)-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 is sourced from PubChem (CID 139428953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).