2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)-N,N-dimethylacetamide

C21H23N7O5S — CID 118641145

IUPAC2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1cc2c(n1)C(=O)NCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C21H23N7O5S/c1-27(2)17(29)11-28-10-14-18(26-28)20(31)23-5-6-32-7-8-33-16-9-13(3-4-22-16)21-25-15(12-34-21)19(30)24-14/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,23,31)(H,24,30)
InChIKeyAYSHPTKUQXHHJV-UHFFFAOYSA-N
MW485.53 g/mol
LogP0.88
Rot. Bonds2

About 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)-N,N-dimethylacetamide

2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)-N,N-dimethylacetamide (PubChem CID 118641145) has the molecular formula C21H23N7O5S and a molecular weight of 485.53 g/mol. Its IUPAC name is 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)-N,N-dimethylacetamide
PubChem CID118641145
Molecular FormulaC21H23N7O5S
Molecular Weight485.53 g/mol
Exact Mass485.15
IUPAC Name2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1cc2c(n1)C(=O)NCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C21H23N7O5S/c1-27(2)17(29)11-28-10-14-18(26-28)20(31)23-5-6-32-7-8-33-16-9-13(3-4-22-16)21-25-15(12-34-21)19(30)24-14/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,23,31)(H,24,30)
InChIKeyAYSHPTKUQXHHJV-UHFFFAOYSA-N
XLogP0.88
TPSA140.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)-N,N-dimethylacetamide?
The IUPAC name of 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)-N,N-dimethylacetamide (CID 118641145) is 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)-N,N-dimethylacetamide.
What is the SMILES notation for 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)-N,N-dimethylacetamide?
The canonical SMILES for 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)-N,N-dimethylacetamide is CN(C)C(=O)Cn1cc2c(n1)C(=O)NCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.
What is the InChIKey of 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)-N,N-dimethylacetamide?
The InChIKey is AYSHPTKUQXHHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O5S/c1-27(2)17(29)11-28-10-14-18(26-28)20(31)23-5-6-32-7-8-33-16-9-13(3-4-22-16)21-25-15(12-34-21)19(30)24-14/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,23,31)(H,24,30).
What are the key properties of 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)-N,N-dimethylacetamide?
2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)-N,N-dimethylacetamide has a molecular weight of 485.53 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)-N,N-dimethylacetamide is sourced from PubChem (CID 118641145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).