11-methyl-18,21-dioxa-5,8,11,12,15,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione

C20H20N6O4 — CID 90431454

IUPAC11-methyl-18,21-dioxa-5,8,11,12,15,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione
SMILESCn1cc2c(n1)C(=O)NCCOCCOc1cc(ccn1)-c1ccnc(c1)C(=O)N2
InChIInChI=1S/C20H20N6O4/c1-26-12-16-18(25-26)20(28)23-6-7-29-8-9-30-17-11-14(3-5-22-17)13-2-4-21-15(10-13)19(27)24-16/h2-5,10-12H,6-9H2,1H3,(H,23,28)(H,24,27)
InChIKeyWKRCENBCQWVHLV-UHFFFAOYSA-N
MW408.42 g/mol
LogP1.27
Rot. Bonds

About 11-methyl-18,21-dioxa-5,8,11,12,15,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione

11-methyl-18,21-dioxa-5,8,11,12,15,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione (PubChem CID 90431454) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 11-methyl-18,21-dioxa-5,8,11,12,15,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione.

Molecular Properties

Compound Name11-methyl-18,21-dioxa-5,8,11,12,15,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione
PubChem CID90431454
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name11-methyl-18,21-dioxa-5,8,11,12,15,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione
SMILESCn1cc2c(n1)C(=O)NCCOCCOc1cc(ccn1)-c1ccnc(c1)C(=O)N2
InChIInChI=1S/C20H20N6O4/c1-26-12-16-18(25-26)20(28)23-6-7-29-8-9-30-17-11-14(3-5-22-17)13-2-4-21-15(10-13)19(27)24-16/h2-5,10-12H,6-9H2,1H3,(H,23,28)(H,24,27)
InChIKeyWKRCENBCQWVHLV-UHFFFAOYSA-N
XLogP1.27
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 11-methyl-18,21-dioxa-5,8,11,12,15,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-18,21-dioxa-5,8,11,12,15,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione?
The IUPAC name of 11-methyl-18,21-dioxa-5,8,11,12,15,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione (CID 90431454) is 11-methyl-18,21-dioxa-5,8,11,12,15,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione.
What is the SMILES notation for 11-methyl-18,21-dioxa-5,8,11,12,15,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione?
The canonical SMILES for 11-methyl-18,21-dioxa-5,8,11,12,15,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione is Cn1cc2c(n1)C(=O)NCCOCCOc1cc(ccn1)-c1ccnc(c1)C(=O)N2.
What is the InChIKey of 11-methyl-18,21-dioxa-5,8,11,12,15,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione?
The InChIKey is WKRCENBCQWVHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-26-12-16-18(25-26)20(28)23-6-7-29-8-9-30-17-11-14(3-5-22-17)13-2-4-21-15(10-13)19(27)24-16/h2-5,10-12H,6-9H2,1H3,(H,23,28)(H,24,27).
What are the key properties of 11-methyl-18,21-dioxa-5,8,11,12,15,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione?
11-methyl-18,21-dioxa-5,8,11,12,15,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione has a molecular weight of 408.42 g/mol, XLogP of 1.27, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-18,21-dioxa-5,8,11,12,15,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione is sourced from PubChem (CID 90431454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).