10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione

C19H20N6O4S — CID 86299071

IUPAC10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione
SMILESCn1cc2c(n1)C(=O)NCCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C19H20N6O4S/c1-25-10-13-16(24-25)18(27)21-4-2-6-28-7-8-29-15-9-12(3-5-20-15)19-23-14(11-30-19)17(26)22-13/h3,5,9-11H,2,4,6-8H2,1H3,(H,21,27)(H,22,26)
InChIKeyNMSZYUWMQGDGBS-UHFFFAOYSA-N
MW428.47 g/mol
LogP1.72
Rot. Bonds

About 10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione

10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione (PubChem CID 86299071) has the molecular formula C19H20N6O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is 10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione.

Molecular Properties

Compound Name10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione
PubChem CID86299071
Molecular FormulaC19H20N6O4S
Molecular Weight428.47 g/mol
Exact Mass428.13
IUPAC Name10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione
SMILESCn1cc2c(n1)C(=O)NCCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C19H20N6O4S/c1-25-10-13-16(24-25)18(27)21-4-2-6-28-7-8-29-15-9-12(3-5-20-15)19-23-14(11-30-19)17(26)22-13/h3,5,9-11H,2,4,6-8H2,1H3,(H,21,27)(H,22,26)
InChIKeyNMSZYUWMQGDGBS-UHFFFAOYSA-N
XLogP1.72
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione?
The IUPAC name of 10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione (CID 86299071) is 10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione.
What is the SMILES notation for 10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione?
The canonical SMILES for 10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione is Cn1cc2c(n1)C(=O)NCCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.
What is the InChIKey of 10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione?
The InChIKey is NMSZYUWMQGDGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4S/c1-25-10-13-16(24-25)18(27)21-4-2-6-28-7-8-29-15-9-12(3-5-20-15)19-23-14(11-30-19)17(26)22-13/h3,5,9-11H,2,4,6-8H2,1H3,(H,21,27)(H,22,26).
What are the key properties of 10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione?
10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione has a molecular weight of 428.47 g/mol, XLogP of 1.72, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione is sourced from PubChem (CID 86299071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).