4-(4-methoxyphenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine

C21H19N7O — CID 46205809

IUPAC4-(4-methoxyphenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
SMILESCOc1ccc(-c2nc3c4cn(CCc5ccccc5)nc4nc(N)n3n2)cc1
InChIInChI=1S/C21H19N7O/c1-29-16-9-7-15(8-10-16)18-23-20-17-13-27(12-11-14-5-3-2-4-6-14)25-19(17)24-21(22)28(20)26-18/h2-10,13H,11-12H2,1H3,(H2,22,24,25)
InChIKeyRWUVXOBBTQTDLL-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.97
Rot. Bonds5

About 4-(4-methoxyphenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine

4-(4-methoxyphenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine (PubChem CID 46205809) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
PubChem CID46205809
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name4-(4-methoxyphenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
SMILESCOc1ccc(-c2nc3c4cn(CCc5ccccc5)nc4nc(N)n3n2)cc1
InChIInChI=1S/C21H19N7O/c1-29-16-9-7-15(8-10-16)18-23-20-17-13-27(12-11-14-5-3-2-4-6-14)25-19(17)24-21(22)28(20)26-18/h2-10,13H,11-12H2,1H3,(H2,22,24,25)
InChIKeyRWUVXOBBTQTDLL-UHFFFAOYSA-N
XLogP2.97
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(4-methoxyphenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The IUPAC name of 4-(4-methoxyphenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine (CID 46205809) is 4-(4-methoxyphenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine.
What is the SMILES notation for 4-(4-methoxyphenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The canonical SMILES for 4-(4-methoxyphenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine is COc1ccc(-c2nc3c4cn(CCc5ccccc5)nc4nc(N)n3n2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The InChIKey is RWUVXOBBTQTDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O/c1-29-16-9-7-15(8-10-16)18-23-20-17-13-27(12-11-14-5-3-2-4-6-14)25-19(17)24-21(22)28(20)26-18/h2-10,13H,11-12H2,1H3,(H2,22,24,25).
What are the key properties of 4-(4-methoxyphenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
4-(4-methoxyphenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine has a molecular weight of 385.43 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine is sourced from PubChem (CID 46205809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).