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

C22H18N6 — CID 19571435

IUPAC4-[2-(4-methylphenyl)cyclopropyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccc(C2CC2c2nc3c4cnn(-c5ccccc5)c4ncn3n2)cc1
InChIInChI=1S/C22H18N6/c1-14-7-9-15(10-8-14)17-11-18(17)20-25-22-19-12-24-28(16-5-3-2-4-6-16)21(19)23-13-27(22)26-20/h2-10,12-13,17-18H,11H2,1H3
InChIKeyHXMDLKANLCDFGX-UHFFFAOYSA-N
MW366.43 g/mol
LogP4.04
Rot. Bonds3

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

4-[2-(4-methylphenyl)cyclopropyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19571435) has the molecular formula C22H18N6 and a molecular weight of 366.43 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)cyclopropyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)cyclopropyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19571435
Molecular FormulaC22H18N6
Molecular Weight366.43 g/mol
Exact Mass366.16
IUPAC Name4-[2-(4-methylphenyl)cyclopropyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccc(C2CC2c2nc3c4cnn(-c5ccccc5)c4ncn3n2)cc1
InChIInChI=1S/C22H18N6/c1-14-7-9-15(10-8-14)17-11-18(17)20-25-22-19-12-24-28(16-5-3-2-4-6-16)21(19)23-13-27(22)26-20/h2-10,12-13,17-18H,11H2,1H3
InChIKeyHXMDLKANLCDFGX-UHFFFAOYSA-N
XLogP4.04
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-(4-methylphenyl)cyclopropyl]-10-phenyl-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-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573642
4-(4-chloropyrazolidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 78364887
4-(1-ethylsulfonylpiperidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19584175
4-[(3,5-dimethylpyrazol-1-yl)methyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4776628
4-(furan-2-yl)-10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4908452
(E)-N-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-phenylethanimine
CID 7403956
4-(5-methyl-1H-pyrazol-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571448
4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19582520
4-[(1S)-1-(5-methylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 51392458
2-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 2042803
4-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19582237
13-(difluoromethyl)-4-[(1S,2S)-2-(4-methylphenyl)cyclopropyl]-11-phenyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 51525342

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)cyclopropyl]-10-phenyl-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-[2-(4-methylphenyl)cyclopropyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19571435) is 4-[2-(4-methylphenyl)cyclopropyl]-10-phenyl-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-[2-(4-methylphenyl)cyclopropyl]-10-phenyl-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-[2-(4-methylphenyl)cyclopropyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1ccc(C2CC2c2nc3c4cnn(-c5ccccc5)c4ncn3n2)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)cyclopropyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is HXMDLKANLCDFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6/c1-14-7-9-15(10-8-14)17-11-18(17)20-25-22-19-12-24-28(16-5-3-2-4-6-16)21(19)23-13-27(22)26-20/h2-10,12-13,17-18H,11H2,1H3.
What are the key properties of 4-[2-(4-methylphenyl)cyclopropyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[2-(4-methylphenyl)cyclopropyl]-10-phenyl-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 366.43 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)cyclopropyl]-10-phenyl-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 19571435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).