5-[2-(13-ethyl-4-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3,4-dihydro-1H-quinazolin-2-one

C26H25N7O2 — CID 3009472

IUPAC5-[2-(13-ethyl-4-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3,4-dihydro-1H-quinazolin-2-one
SMILESCCN1c2ncc(CCOc3cccc4c3CNC(=O)N4)cc2-c2nc(C)cn2-c2cccnc21
InChIInChI=1S/C26H25N7O2/c1-3-32-23-18(24-30-16(2)15-33(24)21-7-5-10-27-25(21)32)12-17(13-28-23)9-11-35-22-8-4-6-20-19(22)14-29-26(34)31-20/h4-8,10,12-13,15H,3,9,11,14H2,1-2H3,(H2,29,31,34)
InChIKeyWXNJDHWNNJNWAA-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.37
Rot. Bonds5

About 5-[2-(13-ethyl-4-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3,4-dihydro-1H-quinazolin-2-one

5-[2-(13-ethyl-4-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3,4-dihydro-1H-quinazolin-2-one (PubChem CID 3009472) has the molecular formula C26H25N7O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 5-[2-(13-ethyl-4-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3,4-dihydro-1H-quinazolin-2-one.

Molecular Properties

Compound Name5-[2-(13-ethyl-4-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3,4-dihydro-1H-quinazolin-2-one
PubChem CID3009472
Molecular FormulaC26H25N7O2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC Name5-[2-(13-ethyl-4-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3,4-dihydro-1H-quinazolin-2-one
SMILESCCN1c2ncc(CCOc3cccc4c3CNC(=O)N4)cc2-c2nc(C)cn2-c2cccnc21
InChIInChI=1S/C26H25N7O2/c1-3-32-23-18(24-30-16(2)15-33(24)21-7-5-10-27-25(21)32)12-17(13-28-23)9-11-35-22-8-4-6-20-19(22)14-29-26(34)31-20/h4-8,10,12-13,15H,3,9,11,14H2,1-2H3,(H2,29,31,34)
InChIKeyWXNJDHWNNJNWAA-UHFFFAOYSA-N
XLogP4.37
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-(13-ethyl-4-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3,4-dihydro-1H-quinazolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(13-ethyl-4-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3,4-dihydro-1H-quinazolin-2-one?
The IUPAC name of 5-[2-(13-ethyl-4-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3,4-dihydro-1H-quinazolin-2-one (CID 3009472) is 5-[2-(13-ethyl-4-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3,4-dihydro-1H-quinazolin-2-one.
What is the SMILES notation for 5-[2-(13-ethyl-4-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3,4-dihydro-1H-quinazolin-2-one?
The canonical SMILES for 5-[2-(13-ethyl-4-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3,4-dihydro-1H-quinazolin-2-one is CCN1c2ncc(CCOc3cccc4c3CNC(=O)N4)cc2-c2nc(C)cn2-c2cccnc21.
What is the InChIKey of 5-[2-(13-ethyl-4-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3,4-dihydro-1H-quinazolin-2-one?
The InChIKey is WXNJDHWNNJNWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2/c1-3-32-23-18(24-30-16(2)15-33(24)21-7-5-10-27-25(21)32)12-17(13-28-23)9-11-35-22-8-4-6-20-19(22)14-29-26(34)31-20/h4-8,10,12-13,15H,3,9,11,14H2,1-2H3,(H2,29,31,34).
What are the key properties of 5-[2-(13-ethyl-4-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3,4-dihydro-1H-quinazolin-2-one?
5-[2-(13-ethyl-4-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3,4-dihydro-1H-quinazolin-2-one has a molecular weight of 467.53 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(13-ethyl-4-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3,4-dihydro-1H-quinazolin-2-one is sourced from PubChem (CID 3009472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).