5-chloro-4-(1-methoxyethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene

C14H20ClN3O — CID 18455895

IUPAC5-chloro-4-(1-methoxyethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene
SMILESCOC(C)c1nc2c(cc1Cl)CC1CNCC(C)N21
InChIInChI=1S/C14H20ClN3O/c1-8-6-16-7-11-4-10-5-12(15)13(9(2)19-3)17-14(10)18(8)11/h5,8-9,11,16H,4,6-7H2,1-3H3
InChIKeyQTWNHCBOTPYEKZ-UHFFFAOYSA-N
MW281.79 g/mol
LogP2.17
Rot. Bonds2

About 5-chloro-4-(1-methoxyethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene

5-chloro-4-(1-methoxyethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene (PubChem CID 18455895) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 5-chloro-4-(1-methoxyethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene.

Molecular Properties

Compound Name5-chloro-4-(1-methoxyethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene
PubChem CID18455895
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name5-chloro-4-(1-methoxyethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene
SMILESCOC(C)c1nc2c(cc1Cl)CC1CNCC(C)N21
InChIInChI=1S/C14H20ClN3O/c1-8-6-16-7-11-4-10-5-12(15)13(9(2)19-3)17-14(10)18(8)11/h5,8-9,11,16H,4,6-7H2,1-3H3
InChIKeyQTWNHCBOTPYEKZ-UHFFFAOYSA-N
XLogP2.17
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-chloro-4-(1-methoxyethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1-methoxyethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene?
The IUPAC name of 5-chloro-4-(1-methoxyethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene (CID 18455895) is 5-chloro-4-(1-methoxyethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene.
What is the SMILES notation for 5-chloro-4-(1-methoxyethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene?
The canonical SMILES for 5-chloro-4-(1-methoxyethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene is COC(C)c1nc2c(cc1Cl)CC1CNCC(C)N21.
What is the InChIKey of 5-chloro-4-(1-methoxyethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene?
The InChIKey is QTWNHCBOTPYEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-8-6-16-7-11-4-10-5-12(15)13(9(2)19-3)17-14(10)18(8)11/h5,8-9,11,16H,4,6-7H2,1-3H3.
What are the key properties of 5-chloro-4-(1-methoxyethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene?
5-chloro-4-(1-methoxyethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene has a molecular weight of 281.79 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1-methoxyethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene is sourced from PubChem (CID 18455895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).