12-[2-(2-ethylphenyl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

C24H31N3 — CID 174266952

IUPAC12-[2-(2-ethylphenyl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCCc1ccccc1CCN1CCC2C(C1)c1cccc3c1N2CCN3C
InChIInChI=1S/C24H31N3/c1-3-18-7-4-5-8-19(18)11-13-26-14-12-22-21(17-26)20-9-6-10-23-24(20)27(22)16-15-25(23)2/h4-10,21-22H,3,11-17H2,1-2H3
InChIKeyXEAGFUSGXPRGNW-UHFFFAOYSA-N
MW361.53 g/mol
LogP3.92
Rot. Bonds4

About 12-[2-(2-ethylphenyl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

12-[2-(2-ethylphenyl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (PubChem CID 174266952) has the molecular formula C24H31N3 and a molecular weight of 361.53 g/mol. Its IUPAC name is 12-[2-(2-ethylphenyl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.

Molecular Properties

Compound Name12-[2-(2-ethylphenyl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
PubChem CID174266952
Molecular FormulaC24H31N3
Molecular Weight361.53 g/mol
Exact Mass361.25
IUPAC Name12-[2-(2-ethylphenyl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCCc1ccccc1CCN1CCC2C(C1)c1cccc3c1N2CCN3C
InChIInChI=1S/C24H31N3/c1-3-18-7-4-5-8-19(18)11-13-26-14-12-22-21(17-26)20-9-6-10-23-24(20)27(22)16-15-25(23)2/h4-10,21-22H,3,11-17H2,1-2H3
InChIKeyXEAGFUSGXPRGNW-UHFFFAOYSA-N
XLogP3.92
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]ethyl]benzonitrile
CID 171835643
2-[3-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propyl]phenol
CID 172549467
(10R,15S)-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 162421364
4-methyl-12-[2-(2-methyl-1-benzofuran-7-yl)ethyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208486
(10R,15S)-12-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 171835627
12-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208130
4-methyl-12-[3-(2-pyridin-4-yloxyphenyl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208606
(10R,15S)-12-(2,3-dihydro-1-benzofuran-7-ylmethyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208192
12-(1-benzofuran-4-ylmethyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208377
1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 58806125
(10R,15S)-12-(1-benzofuran-4-ylmethyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208568
1-(4-fluorophenyl)-4-[(10R,15R)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 90655125

Frequently Asked Questions

What is the IUPAC name of 12-[2-(2-ethylphenyl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The IUPAC name of 12-[2-(2-ethylphenyl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (CID 174266952) is 12-[2-(2-ethylphenyl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.
What is the SMILES notation for 12-[2-(2-ethylphenyl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The canonical SMILES for 12-[2-(2-ethylphenyl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is CCc1ccccc1CCN1CCC2C(C1)c1cccc3c1N2CCN3C.
What is the InChIKey of 12-[2-(2-ethylphenyl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The InChIKey is XEAGFUSGXPRGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3/c1-3-18-7-4-5-8-19(18)11-13-26-14-12-22-21(17-26)20-9-6-10-23-24(20)27(22)16-15-25(23)2/h4-10,21-22H,3,11-17H2,1-2H3.
What are the key properties of 12-[2-(2-ethylphenyl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
12-[2-(2-ethylphenyl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene has a molecular weight of 361.53 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(2-ethylphenyl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is sourced from PubChem (CID 174266952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).