12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene

C38H39Cl2F3N8 — CID 161433249

IUPAC12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
SMILESCN1CCc2c(c3cc(Cl)cnc3n2CCc2ccc(C(F)(F)F)nc2)C1.Cc1ccc(CCn2c3c(c4cc(Cl)cnc42)CN(C)CC3)cn1
InChIInChI=1S/C19H18ClF3N4.C19H21ClN4/c1-26-6-5-16-15(11-26)14-8-13(20)10-25-18(14)27(16)7-4-12-2-3-17(24-9-12)19(21,22)23;1-13-3-4-14(10-21-13)5-8-24-18-6-7-23(2)12-17(18)16-9-15(20)11-22-19(16)24/h2-3,8-10H,4-7,11H2,1H3;3-4,9-11H,5-8,12H2,1-2H3
InChIKeyVYHMLPCCQXIVBL-UHFFFAOYSA-N
MW735.69 g/mol
LogP7.96
Rot. Bonds6

About 12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene

12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene (PubChem CID 161433249) has the molecular formula C38H39Cl2F3N8 and a molecular weight of 735.69 g/mol. Its IUPAC name is 12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene.

Molecular Properties

Compound Name12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
PubChem CID161433249
Molecular FormulaC38H39Cl2F3N8
Molecular Weight735.69 g/mol
Exact Mass734.26
IUPAC Name12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
SMILESCN1CCc2c(c3cc(Cl)cnc3n2CCc2ccc(C(F)(F)F)nc2)C1.Cc1ccc(CCn2c3c(c4cc(Cl)cnc42)CN(C)CC3)cn1
InChIInChI=1S/C19H18ClF3N4.C19H21ClN4/c1-26-6-5-16-15(11-26)14-8-13(20)10-25-18(14)27(16)7-4-12-2-3-17(24-9-12)19(21,22)23;1-13-3-4-14(10-21-13)5-8-24-18-6-7-23(2)12-17(18)16-9-15(20)11-22-19(16)24/h2-3,8-10H,4-7,11H2,1H3;3-4,9-11H,5-8,12H2,1-2H3
InChIKeyVYHMLPCCQXIVBL-UHFFFAOYSA-N
XLogP7.96
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.69
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?
The IUPAC name of 12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene (CID 161433249) is 12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene.
What is the SMILES notation for 12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?
The canonical SMILES for 12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene is CN1CCc2c(c3cc(Cl)cnc3n2CCc2ccc(C(F)(F)F)nc2)C1.Cc1ccc(CCn2c3c(c4cc(Cl)cnc42)CN(C)CC3)cn1.
What is the InChIKey of 12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?
The InChIKey is VYHMLPCCQXIVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4.C19H21ClN4/c1-26-6-5-16-15(11-26)14-8-13(20)10-25-18(14)27(16)7-4-12-2-3-17(24-9-12)19(21,22)23;1-13-3-4-14(10-21-13)5-8-24-18-6-7-23(2)12-17(18)16-9-15(20)11-22-19(16)24/h2-3,8-10H,4-7,11H2,1H3;3-4,9-11H,5-8,12H2,1-2H3.
What are the key properties of 12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?
12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene has a molecular weight of 735.69 g/mol, XLogP of 7.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene is sourced from PubChem (CID 161433249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).