10-[2-(dimethylamino)ethyl]-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-heptaene-6,13-dione

C21H25N7O4S — CID 86298934

IUPAC10-[2-(dimethylamino)ethyl]-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-heptaene-6,13-dione
SMILESCN(C)CCn1cc2c(n1)C(=O)NCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C21H25N7O4S/c1-27(2)6-7-28-12-15-18(26-28)20(30)23-5-8-31-9-10-32-17-11-14(3-4-22-17)21-25-16(13-33-21)19(29)24-15/h3-4,11-13H,5-10H2,1-2H3,(H,23,30)(H,24,29)
InChIKeyMWDDVSDWDMZSPG-UHFFFAOYSA-N
MW471.54 g/mol
LogP1.35
Rot. Bonds3

About 10-[2-(dimethylamino)ethyl]-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-heptaene-6,13-dione

10-[2-(dimethylamino)ethyl]-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-heptaene-6,13-dione (PubChem CID 86298934) has the molecular formula C21H25N7O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is 10-[2-(dimethylamino)ethyl]-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-heptaene-6,13-dione.

Molecular Properties

Compound Name10-[2-(dimethylamino)ethyl]-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-heptaene-6,13-dione
PubChem CID86298934
Molecular FormulaC21H25N7O4S
Molecular Weight471.54 g/mol
Exact Mass471.17
IUPAC Name10-[2-(dimethylamino)ethyl]-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-heptaene-6,13-dione
SMILESCN(C)CCn1cc2c(n1)C(=O)NCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C21H25N7O4S/c1-27(2)6-7-28-12-15-18(26-28)20(30)23-5-8-31-9-10-32-17-11-14(3-4-22-17)21-25-16(13-33-21)19(29)24-15/h3-4,11-13H,5-10H2,1-2H3,(H,23,30)(H,24,29)
InChIKeyMWDDVSDWDMZSPG-UHFFFAOYSA-N
XLogP1.35
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 10-[2-(dimethylamino)ethyl]-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-heptaene-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2-(dimethylamino)ethyl]-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-heptaene-6,13-dione?
The IUPAC name of 10-[2-(dimethylamino)ethyl]-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-heptaene-6,13-dione (CID 86298934) is 10-[2-(dimethylamino)ethyl]-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-heptaene-6,13-dione.
What is the SMILES notation for 10-[2-(dimethylamino)ethyl]-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-heptaene-6,13-dione?
The canonical SMILES for 10-[2-(dimethylamino)ethyl]-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-heptaene-6,13-dione is CN(C)CCn1cc2c(n1)C(=O)NCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.
What is the InChIKey of 10-[2-(dimethylamino)ethyl]-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-heptaene-6,13-dione?
The InChIKey is MWDDVSDWDMZSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O4S/c1-27(2)6-7-28-12-15-18(26-28)20(30)23-5-8-31-9-10-32-17-11-14(3-4-22-17)21-25-16(13-33-21)19(29)24-15/h3-4,11-13H,5-10H2,1-2H3,(H,23,30)(H,24,29).
What are the key properties of 10-[2-(dimethylamino)ethyl]-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-heptaene-6,13-dione?
10-[2-(dimethylamino)ethyl]-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-heptaene-6,13-dione has a molecular weight of 471.54 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(dimethylamino)ethyl]-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-heptaene-6,13-dione is sourced from PubChem (CID 86298934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).