10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

C22H26N6O4S — CID 147150417

IUPAC10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C22H26N6O4S/c1-27(2)7-8-28-13-16-20(26-28)18(29)4-3-9-31-10-11-32-19-12-15(5-6-23-19)22-25-17(14-33-22)21(30)24-16/h5-6,12-14H,3-4,7-11H2,1-2H3,(H,24,30)
InChIKeyBTWPRQXESZQHGB-UHFFFAOYSA-N
MW470.56 g/mol
LogP2.59
Rot. Bonds3

About 10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 147150417) has the molecular formula C22H26N6O4S and a molecular weight of 470.56 g/mol. Its IUPAC name is 10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
PubChem CID147150417
Molecular FormulaC22H26N6O4S
Molecular Weight470.56 g/mol
Exact Mass470.17
IUPAC Name10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C22H26N6O4S/c1-27(2)7-8-28-13-16-20(26-28)18(29)4-3-9-31-10-11-32-19-12-15(5-6-23-19)22-25-17(14-33-22)21(30)24-16/h5-6,12-14H,3-4,7-11H2,1-2H3,(H,24,30)
InChIKeyBTWPRQXESZQHGB-UHFFFAOYSA-N
XLogP2.59
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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-7,10,11,22,26-pentazatetracyclo[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-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (CID 147150417) is 10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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-7,10,11,22,26-pentazatetracyclo[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-7,10,11,22,26-pentazatetracyclo[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)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.
What is the InChIKey of 10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The InChIKey is BTWPRQXESZQHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4S/c1-27(2)7-8-28-13-16-20(26-28)18(29)4-3-9-31-10-11-32-19-12-15(5-6-23-19)22-25-17(14-33-22)21(30)24-16/h5-6,12-14H,3-4,7-11H2,1-2H3,(H,24,30).
What are the key properties of 10-[2-(dimethylamino)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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-7,10,11,22,26-pentazatetracyclo[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 470.56 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 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-7,10,11,22,26-pentazatetracyclo[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 147150417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).