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

C23H26N4 — CID 171835643

IUPAC2-[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
SMILESCN1CCN2c3c(cccc31)[C@@H]1CN(CCc3ccccc3C#N)CC[C@@H]12
InChIInChI=1S/C23H26N4/c1-25-13-14-27-21-10-12-26(11-9-17-5-2-3-6-18(17)15-24)16-20(21)19-7-4-8-22(25)23(19)27/h2-8,20-21H,9-14,16H2,1H3/t20-,21-/m0/s1
InChIKeyGZWXYEBNQDQQMT-SFTDATJTSA-N
MW358.49 g/mol
LogP3.23
Rot. Bonds3

About 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

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 (PubChem CID 171835643) has the molecular formula C23H26N4 and a molecular weight of 358.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID171835643
Molecular FormulaC23H26N4
Molecular Weight358.49 g/mol
Exact Mass358.22
IUPAC Name2-[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
SMILESCN1CCN2c3c(cccc31)[C@@H]1CN(CCc3ccccc3C#N)CC[C@@H]12
InChIInChI=1S/C23H26N4/c1-25-13-14-27-21-10-12-26(11-9-17-5-2-3-6-18(17)15-24)16-20(21)19-7-4-8-22(25)23(19)27/h2-8,20-21H,9-14,16H2,1H3/t20-,21-/m0/s1
InChIKeyGZWXYEBNQDQQMT-SFTDATJTSA-N
XLogP3.23
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
(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-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
4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one
CID 153415795

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN2c3c(cccc31)[C@@H]1CN(CCc3ccccc3C#N)CC[C@@H]12.
What is the InChIKey of 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?
The InChIKey is GZWXYEBNQDQQMT-SFTDATJTSA-N. The full InChI is InChI=1S/C23H26N4/c1-25-13-14-27-21-10-12-26(11-9-17-5-2-3-6-18(17)15-24)16-20(21)19-7-4-8-22(25)23(19)27/h2-8,20-21H,9-14,16H2,1H3/t20-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 358.49 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171835643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).