10-methyl-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

C18H18N6O4S — CID 86299069

IUPAC10-methyl-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
SMILESCn1cc2c(n1)C(=O)NCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C18H18N6O4S/c1-24-9-12-15(23-24)17(26)20-4-5-27-6-7-28-14-8-11(2-3-19-14)18-22-13(10-29-18)16(25)21-12/h2-3,8-10H,4-7H2,1H3,(H,20,26)(H,21,25)
InChIKeySVERVVUMQIMVIQ-UHFFFAOYSA-N
MW414.45 g/mol
LogP1.33
Rot. Bonds

About 10-methyl-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-methyl-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 86299069) has the molecular formula C18H18N6O4S and a molecular weight of 414.45 g/mol. Its IUPAC name is 10-methyl-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-methyl-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 CID86299069
Molecular FormulaC18H18N6O4S
Molecular Weight414.45 g/mol
Exact Mass414.11
IUPAC Name10-methyl-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
SMILESCn1cc2c(n1)C(=O)NCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C18H18N6O4S/c1-24-9-12-15(23-24)17(26)20-4-5-27-6-7-28-14-8-11(2-3-19-14)18-22-13(10-29-18)16(25)21-12/h2-3,8-10H,4-7H2,1H3,(H,20,26)(H,21,25)
InChIKeySVERVVUMQIMVIQ-UHFFFAOYSA-N
XLogP1.33
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 10-methyl-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-methyl-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-methyl-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 86299069) is 10-methyl-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-methyl-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-methyl-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 Cn1cc2c(n1)C(=O)NCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.
What is the InChIKey of 10-methyl-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 SVERVVUMQIMVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4S/c1-24-9-12-15(23-24)17(26)20-4-5-27-6-7-28-14-8-11(2-3-19-14)18-22-13(10-29-18)16(25)21-12/h2-3,8-10H,4-7H2,1H3,(H,20,26)(H,21,25).
What are the key properties of 10-methyl-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-methyl-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 414.45 g/mol, XLogP of 1.33, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-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 86299069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).