10-(furan-2-ylmethyl)-11,12-dimethyl-4-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C21H19N5O — CID 20898181

IUPAC10-(furan-2-ylmethyl)-11,12-dimethyl-4-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccc(-c2nc3c4c(C)c(C)n(Cc5ccco5)c4ncn3n2)cc1
InChIInChI=1S/C21H19N5O/c1-13-6-8-16(9-7-13)19-23-21-18-14(2)15(3)25(11-17-5-4-10-27-17)20(18)22-12-26(21)24-19/h4-10,12H,11H2,1-3H3
InChIKeyPGQYQUVEDQOGJT-UHFFFAOYSA-N
MW357.42 g/mol
LogP4.31
Rot. Bonds3

About 10-(furan-2-ylmethyl)-11,12-dimethyl-4-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

10-(furan-2-ylmethyl)-11,12-dimethyl-4-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 20898181) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 10-(furan-2-ylmethyl)-11,12-dimethyl-4-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-(furan-2-ylmethyl)-11,12-dimethyl-4-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID20898181
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name10-(furan-2-ylmethyl)-11,12-dimethyl-4-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccc(-c2nc3c4c(C)c(C)n(Cc5ccco5)c4ncn3n2)cc1
InChIInChI=1S/C21H19N5O/c1-13-6-8-16(9-7-13)19-23-21-18-14(2)15(3)25(11-17-5-4-10-27-17)20(18)22-12-26(21)24-19/h4-10,12H,11H2,1-3H3
InChIKeyPGQYQUVEDQOGJT-UHFFFAOYSA-N
XLogP4.31
TPSA61.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-(furan-2-ylmethyl)-11,12-dimethyl-4-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Related Compounds

10-(furan-2-ylmethyl)-11,12-diphenyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 1305933
2-[10-(furan-2-ylmethyl)-11,12-diphenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol
CID 1385673
7-(furan-2-ylmethyl)-5,6-dimethyl-N-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4897319
1-(1-benzofuran-2-yl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone
CID 39861134
N-(3-chlorophenyl)-7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 16627255
2-[[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 16824772
4-[2-[11,12-dimethyl-4-(2-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]morpholine
CID 20898536
4-[[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol
CID 111469802
1-(3,4-dimethoxyphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanone
CID 39861121
N-(2,6-dimethylphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 39861196
2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 39861202
10-(3,4-dimethylphenyl)-11,12-dimethyl-4-pyridin-4-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 20898449

Frequently Asked Questions

What is the IUPAC name of 10-(furan-2-ylmethyl)-11,12-dimethyl-4-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 10-(furan-2-ylmethyl)-11,12-dimethyl-4-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 20898181) is 10-(furan-2-ylmethyl)-11,12-dimethyl-4-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 10-(furan-2-ylmethyl)-11,12-dimethyl-4-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 10-(furan-2-ylmethyl)-11,12-dimethyl-4-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1ccc(-c2nc3c4c(C)c(C)n(Cc5ccco5)c4ncn3n2)cc1.
What is the InChIKey of 10-(furan-2-ylmethyl)-11,12-dimethyl-4-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is PGQYQUVEDQOGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-13-6-8-16(9-7-13)19-23-21-18-14(2)15(3)25(11-17-5-4-10-27-17)20(18)22-12-26(21)24-19/h4-10,12H,11H2,1-3H3.
What are the key properties of 10-(furan-2-ylmethyl)-11,12-dimethyl-4-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-(furan-2-ylmethyl)-11,12-dimethyl-4-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 357.42 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(furan-2-ylmethyl)-11,12-dimethyl-4-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 20898181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).