17-(methylamino)-8,11,14-trioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one

C17H19N5O4 — CID 118704899

IUPAC17-(methylamino)-8,11,14-trioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one
SMILESCNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCCOCCO2
InChIInChI=1S/C17H19N5O4/c1-18-14-13-15-21-16(20-14)26-8-6-24-5-7-25-12-4-2-3-11(9-12)10-22(15)17(23)19-13/h2-4,9H,5-8,10H2,1H3,(H,19,23)(H,18,20,21)
InChIKeyOJHLJXROBUJUPQ-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.00
Rot. Bonds1

About 17-(methylamino)-8,11,14-trioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one

17-(methylamino)-8,11,14-trioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one (PubChem CID 118704899) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 17-(methylamino)-8,11,14-trioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one.

Molecular Properties

Compound Name17-(methylamino)-8,11,14-trioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one
PubChem CID118704899
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name17-(methylamino)-8,11,14-trioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one
SMILESCNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCCOCCO2
InChIInChI=1S/C17H19N5O4/c1-18-14-13-15-21-16(20-14)26-8-6-24-5-7-25-12-4-2-3-11(9-12)10-22(15)17(23)19-13/h2-4,9H,5-8,10H2,1H3,(H,19,23)(H,18,20,21)
InChIKeyOJHLJXROBUJUPQ-UHFFFAOYSA-N
XLogP1.00
TPSA103.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 17-(methylamino)-8,11,14-trioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(methylamino)-8,11,14-trioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one?
The IUPAC name of 17-(methylamino)-8,11,14-trioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one (CID 118704899) is 17-(methylamino)-8,11,14-trioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one.
What is the SMILES notation for 17-(methylamino)-8,11,14-trioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one?
The canonical SMILES for 17-(methylamino)-8,11,14-trioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one is CNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCCOCCO2.
What is the InChIKey of 17-(methylamino)-8,11,14-trioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one?
The InChIKey is OJHLJXROBUJUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-18-14-13-15-21-16(20-14)26-8-6-24-5-7-25-12-4-2-3-11(9-12)10-22(15)17(23)19-13/h2-4,9H,5-8,10H2,1H3,(H,19,23)(H,18,20,21).
What are the key properties of 17-(methylamino)-8,11,14-trioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one?
17-(methylamino)-8,11,14-trioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one has a molecular weight of 357.37 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(methylamino)-8,11,14-trioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one is sourced from PubChem (CID 118704899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).