4-methyl-8-(2-methylphenyl)-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene

C21H21N — CID 51360679

IUPAC4-methyl-8-(2-methylphenyl)-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
SMILESCc1ccccc1-c1cc2c(c3c1ccn3C)C1CCC2C1
InChIInChI=1S/C21H21N/c1-13-5-3-4-6-16(13)19-12-18-14-7-8-15(11-14)20(18)21-17(19)9-10-22(21)2/h3-6,9-10,12,14-15H,7-8,11H2,1-2H3
InChIKeyISRWIFCDUHHVOO-UHFFFAOYSA-N
MW287.41 g/mol
LogP5.52
Rot. Bonds1

About 4-methyl-8-(2-methylphenyl)-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene

4-methyl-8-(2-methylphenyl)-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene (PubChem CID 51360679) has the molecular formula C21H21N and a molecular weight of 287.41 g/mol. Its IUPAC name is 4-methyl-8-(2-methylphenyl)-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene.

Molecular Properties

Compound Name4-methyl-8-(2-methylphenyl)-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
PubChem CID51360679
Molecular FormulaC21H21N
Molecular Weight287.41 g/mol
Exact Mass287.17
IUPAC Name4-methyl-8-(2-methylphenyl)-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
SMILESCc1ccccc1-c1cc2c(c3c1ccn3C)C1CCC2C1
InChIInChI=1S/C21H21N/c1-13-5-3-4-6-16(13)19-12-18-14-7-8-15(11-14)20(18)21-17(19)9-10-22(21)2/h3-6,9-10,12,14-15H,7-8,11H2,1-2H3
InChIKeyISRWIFCDUHHVOO-UHFFFAOYSA-N
XLogP5.52
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.41
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-(2-methylphenyl)-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
The IUPAC name of 4-methyl-8-(2-methylphenyl)-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene (CID 51360679) is 4-methyl-8-(2-methylphenyl)-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene.
What is the SMILES notation for 4-methyl-8-(2-methylphenyl)-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
The canonical SMILES for 4-methyl-8-(2-methylphenyl)-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene is Cc1ccccc1-c1cc2c(c3c1ccn3C)C1CCC2C1.
What is the InChIKey of 4-methyl-8-(2-methylphenyl)-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
The InChIKey is ISRWIFCDUHHVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N/c1-13-5-3-4-6-16(13)19-12-18-14-7-8-15(11-14)20(18)21-17(19)9-10-22(21)2/h3-6,9-10,12,14-15H,7-8,11H2,1-2H3.
What are the key properties of 4-methyl-8-(2-methylphenyl)-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
4-methyl-8-(2-methylphenyl)-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene has a molecular weight of 287.41 g/mol, XLogP of 5.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-(2-methylphenyl)-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene is sourced from PubChem (CID 51360679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).