10-[2-(dimethylamino)ethyl]-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

C21H26N8O3S — CID 86299002

IUPAC10-[2-(dimethylamino)ethyl]-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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)NCCOCCNc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C21H26N8O3S/c1-28(2)7-8-29-12-15-18(27-29)20(31)24-6-10-32-9-5-23-17-11-14(3-4-22-17)21-26-16(13-33-21)19(30)25-15/h3-4,11-13H,5-10H2,1-2H3,(H,22,23)(H,24,31)(H,25,30)
InChIKeyONAZHBPYYASWJR-UHFFFAOYSA-N
MW470.56 g/mol
LogP1.39
Rot. Bonds3

About 10-[2-(dimethylamino)ethyl]-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 86299002) has the molecular formula C21H26N8O3S and a molecular weight of 470.56 g/mol. Its IUPAC name is 10-[2-(dimethylamino)ethyl]-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
PubChem CID86299002
Molecular FormulaC21H26N8O3S
Molecular Weight470.56 g/mol
Exact Mass470.18
IUPAC Name10-[2-(dimethylamino)ethyl]-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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)NCCOCCNc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C21H26N8O3S/c1-28(2)7-8-29-12-15-18(27-29)20(31)24-6-10-32-9-5-23-17-11-14(3-4-22-17)21-26-16(13-33-21)19(30)25-15/h3-4,11-13H,5-10H2,1-2H3,(H,22,23)(H,24,31)(H,25,30)
InChIKeyONAZHBPYYASWJR-UHFFFAOYSA-N
XLogP1.39
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 10-[2-(dimethylamino)ethyl]-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (CID 86299002) is 10-[2-(dimethylamino)ethyl]-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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)NCCOCCNc1cc(ccn1)-c1nc(cs1)C(=O)N2.
What is the InChIKey of 10-[2-(dimethylamino)ethyl]-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The InChIKey is ONAZHBPYYASWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O3S/c1-28(2)7-8-29-12-15-18(27-29)20(31)24-6-10-32-9-5-23-17-11-14(3-4-22-17)21-26-16(13-33-21)19(30)25-15/h3-4,11-13H,5-10H2,1-2H3,(H,22,23)(H,24,31)(H,25,30).
What are the key properties of 10-[2-(dimethylamino)ethyl]-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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 1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(dimethylamino)ethyl]-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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 86299002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).