3-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene

C17H20N4O3 — CID 174172927

IUPAC3-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene
SMILESCc1nn2cc1-c1n[nH]c3ccc(cc13)OCCOCCOCC2
InChIInChI=1S/C17H20N4O3/c1-12-15-11-21(20-12)4-5-22-6-7-23-8-9-24-13-2-3-16-14(10-13)17(15)19-18-16/h2-3,10-11H,4-9H2,1H3,(H,18,19)
InChIKeyYDNSCRSMHGDCCO-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.16
Rot. Bonds

About 3-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene

3-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene (PubChem CID 174172927) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene.

Molecular Properties

Compound Name3-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene
PubChem CID174172927
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name3-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene
SMILESCc1nn2cc1-c1n[nH]c3ccc(cc13)OCCOCCOCC2
InChIInChI=1S/C17H20N4O3/c1-12-15-11-21(20-12)4-5-22-6-7-23-8-9-24-13-2-3-16-14(10-13)17(15)19-18-16/h2-3,10-11H,4-9H2,1H3,(H,18,19)
InChIKeyYDNSCRSMHGDCCO-UHFFFAOYSA-N
XLogP2.16
TPSA74.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene?
The IUPAC name of 3-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene (CID 174172927) is 3-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene.
What is the SMILES notation for 3-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene?
The canonical SMILES for 3-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene is Cc1nn2cc1-c1n[nH]c3ccc(cc13)OCCOCCOCC2.
What is the InChIKey of 3-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene?
The InChIKey is YDNSCRSMHGDCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-12-15-11-21(20-12)4-5-22-6-7-23-8-9-24-13-2-3-16-14(10-13)17(15)19-18-16/h2-3,10-11H,4-9H2,1H3,(H,18,19).
What are the key properties of 3-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene?
3-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene has a molecular weight of 328.37 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene is sourced from PubChem (CID 174172927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).