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

C22H20N6 — CID 3435990

IUPAC10-(4-methylphenyl)-5-(1-phenylpropyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCC(c1ccccc1)c1nnc2c3cnn(-c4ccc(C)cc4)c3ncn12
InChIInChI=1S/C22H20N6/c1-3-18(16-7-5-4-6-8-16)21-25-26-22-19-13-24-28(20(19)23-14-27(21)22)17-11-9-15(2)10-12-17/h4-14,18H,3H2,1-2H3
InChIKeyBNSWTPBUXUMPDX-UHFFFAOYSA-N
MW368.44 g/mol
LogP4.31
Rot. Bonds4

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

10-(4-methylphenyl)-5-(1-phenylpropyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 3435990) has the molecular formula C22H20N6 and a molecular weight of 368.44 g/mol. Its IUPAC name is 10-(4-methylphenyl)-5-(1-phenylpropyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-(4-methylphenyl)-5-(1-phenylpropyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID3435990
Molecular FormulaC22H20N6
Molecular Weight368.44 g/mol
Exact Mass368.17
IUPAC Name10-(4-methylphenyl)-5-(1-phenylpropyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCC(c1ccccc1)c1nnc2c3cnn(-c4ccc(C)cc4)c3ncn12
InChIInChI=1S/C22H20N6/c1-3-18(16-7-5-4-6-8-16)21-25-26-22-19-13-24-28(20(19)23-14-27(21)22)17-11-9-15(2)10-12-17/h4-14,18H,3H2,1-2H3
InChIKeyBNSWTPBUXUMPDX-UHFFFAOYSA-N
XLogP4.31
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[10-(4-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]phenol
CID 4909702
10-(4-methylphenyl)-5-pyridin-4-yl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 663578
10-(4-fluorophenyl)-5-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 939400
10-(3,4-dimethylphenyl)-5-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 944579
5-(2,4-dimethoxyphenyl)-10-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 3947636
5-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 1079805
2-[10-(4-chlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]phenol
CID 2017914
ethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate
CID 53483485
10-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4212165
ethyl (2S)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate
CID 7160455
5-(3,4-dichlorophenyl)-10-(3,4-dimethylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 3684772
10-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 2014545

Frequently Asked Questions

What is the IUPAC name of 10-(4-methylphenyl)-5-(1-phenylpropyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 10-(4-methylphenyl)-5-(1-phenylpropyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 3435990) is 10-(4-methylphenyl)-5-(1-phenylpropyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 10-(4-methylphenyl)-5-(1-phenylpropyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 10-(4-methylphenyl)-5-(1-phenylpropyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CCC(c1ccccc1)c1nnc2c3cnn(-c4ccc(C)cc4)c3ncn12.
What is the InChIKey of 10-(4-methylphenyl)-5-(1-phenylpropyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is BNSWTPBUXUMPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6/c1-3-18(16-7-5-4-6-8-16)21-25-26-22-19-13-24-28(20(19)23-14-27(21)22)17-11-9-15(2)10-12-17/h4-14,18H,3H2,1-2H3.
What are the key properties of 10-(4-methylphenyl)-5-(1-phenylpropyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-(4-methylphenyl)-5-(1-phenylpropyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 368.44 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methylphenyl)-5-(1-phenylpropyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 3435990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).