6-[2-(1H-imidazol-5-yl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione

C18H18N4O4 — CID 56683470

IUPAC6-[2-(1H-imidazol-5-yl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione
SMILESO=C1c2cc3c(cc2OCN1CCc1cnc[nH]1)C(=O)N1CCCC1O3
InChIInChI=1S/C18H18N4O4/c23-17-12-7-15-13(18(24)22-4-1-2-16(22)26-15)6-14(12)25-10-21(17)5-3-11-8-19-9-20-11/h6-9,16H,1-5,10H2,(H,19,20)
InChIKeyGUQDPXBUGQUBOL-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.40
Rot. Bonds3

About 6-[2-(1H-imidazol-5-yl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione

6-[2-(1H-imidazol-5-yl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione (PubChem CID 56683470) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 6-[2-(1H-imidazol-5-yl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione.

Molecular Properties

Compound Name6-[2-(1H-imidazol-5-yl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione
PubChem CID56683470
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name6-[2-(1H-imidazol-5-yl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione
SMILESO=C1c2cc3c(cc2OCN1CCc1cnc[nH]1)C(=O)N1CCCC1O3
InChIInChI=1S/C18H18N4O4/c23-17-12-7-15-13(18(24)22-4-1-2-16(22)26-15)6-14(12)25-10-21(17)5-3-11-8-19-9-20-11/h6-9,16H,1-5,10H2,(H,19,20)
InChIKeyGUQDPXBUGQUBOL-UHFFFAOYSA-N
XLogP1.40
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[2-(1H-imidazol-5-yl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1H-imidazol-5-yl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione?
The IUPAC name of 6-[2-(1H-imidazol-5-yl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione (CID 56683470) is 6-[2-(1H-imidazol-5-yl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione.
What is the SMILES notation for 6-[2-(1H-imidazol-5-yl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione?
The canonical SMILES for 6-[2-(1H-imidazol-5-yl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione is O=C1c2cc3c(cc2OCN1CCc1cnc[nH]1)C(=O)N1CCCC1O3.
What is the InChIKey of 6-[2-(1H-imidazol-5-yl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione?
The InChIKey is GUQDPXBUGQUBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c23-17-12-7-15-13(18(24)22-4-1-2-16(22)26-15)6-14(12)25-10-21(17)5-3-11-8-19-9-20-11/h6-9,16H,1-5,10H2,(H,19,20).
What are the key properties of 6-[2-(1H-imidazol-5-yl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione?
6-[2-(1H-imidazol-5-yl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione has a molecular weight of 354.37 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1H-imidazol-5-yl)ethyl]-4,11-dioxa-6,16-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-7,17-dione is sourced from PubChem (CID 56683470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).