methyl 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylate

C18H18N4O4 — CID 162660870

IUPACmethyl 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylate
SMILESCOC(=O)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1
InChIInChI=1S/C18H18N4O4/c1-24-18(23)13-3-2-12-10-15(13)26-9-8-25-7-5-19-16-4-6-22-17(21-16)14(12)11-20-22/h2-4,6,10-11H,5,7-9H2,1H3,(H,19,21)
InChIKeyJHECKRVNOFUEMM-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.00
Rot. Bonds1

About methyl 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylate

methyl 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylate (PubChem CID 162660870) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is methyl 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylate
PubChem CID162660870
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Namemethyl 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylate
SMILESCOC(=O)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1
InChIInChI=1S/C18H18N4O4/c1-24-18(23)13-3-2-12-10-15(13)26-9-8-25-7-5-19-16-4-6-22-17(21-16)14(12)11-20-22/h2-4,6,10-11H,5,7-9H2,1H3,(H,19,21)
InChIKeyJHECKRVNOFUEMM-UHFFFAOYSA-N
XLogP2.00
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylate?
The IUPAC name of methyl 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylate (CID 162660870) is methyl 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylate.
What is the SMILES notation for methyl 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylate?
The canonical SMILES for methyl 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylate is COC(=O)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1.
What is the InChIKey of methyl 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylate?
The InChIKey is JHECKRVNOFUEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-24-18(23)13-3-2-12-10-15(13)26-9-8-25-7-5-19-16-4-6-22-17(21-16)14(12)11-20-22/h2-4,6,10-11H,5,7-9H2,1H3,(H,19,21).
What are the key properties of methyl 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylate?
methyl 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylate has a molecular weight of 354.37 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylate is sourced from PubChem (CID 162660870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).