4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C16H16N6O2 — CID 23605256

IUPAC4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(Cc2nc3c4cnn(C)c4ncn3n2)cc1OC
InChIInChI=1S/C16H16N6O2/c1-21-15-11(8-18-21)16-19-14(20-22(16)9-17-15)7-10-4-5-12(23-2)13(6-10)24-3/h4-6,8-9H,7H2,1-3H3
InChIKeyGXISDSQYMGPLPZ-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.62
Rot. Bonds4

About 4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 23605256) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID23605256
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(Cc2nc3c4cnn(C)c4ncn3n2)cc1OC
InChIInChI=1S/C16H16N6O2/c1-21-15-11(8-18-21)16-19-14(20-22(16)9-17-15)7-10-4-5-12(23-2)13(6-10)24-3/h4-6,8-9H,7H2,1-3H3
InChIKeyGXISDSQYMGPLPZ-UHFFFAOYSA-N
XLogP1.62
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Related Compounds

4-methoxy-N-[(10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methyl]aniline
CID 19571523
4-methoxy-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571476
4-[(2-methoxy-4-propylphenoxy)methyl]-10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 2011879
4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571504
10-(3-bromophenyl)-4-[(4-methoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 23605281
10-cycloheptyl-4-[(3,4-dimethoxyphenyl)methyl]-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 20898531
N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 27559456
10-methyl-4-[(2-nitrophenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571491
(E)-N-[(10-benzyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine
CID 6880012
4-[(3,4-dimethoxyphenyl)methyl]-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 1388896
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-1-methylpyrazolo[3,4-b]pyridin-4-amine
CID 167938004
2-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 3163629

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 23605256) is 4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is COc1ccc(Cc2nc3c4cnn(C)c4ncn3n2)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is GXISDSQYMGPLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2/c1-21-15-11(8-18-21)16-19-14(20-22(16)9-17-15)7-10-4-5-12(23-2)13(6-10)24-3/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 324.34 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 23605256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).