10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride

C23H30Cl2N4O — CID 22178018

IUPAC10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
SMILESCCOc1ccc(-c2c(C)nn3c(NC(CC)CC)c4c(nc23)CCC4)c(Cl)c1.Cl
InChIInChI=1S/C23H29ClN4O.ClH/c1-5-15(6-2)25-22-18-9-8-10-20(18)26-23-21(14(4)27-28(22)23)17-12-11-16(29-7-3)13-19(17)24;/h11-13,15,25H,5-10H2,1-4H3;1H
InChIKeyUZARYAHMVOKPDE-UHFFFAOYSA-N
MW449.43 g/mol
LogP6.27
Rot. Bonds7

About 10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride

10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride (PubChem CID 22178018) has the molecular formula C23H30Cl2N4O and a molecular weight of 449.43 g/mol. Its IUPAC name is 10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride.

Molecular Properties

Compound Name10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
PubChem CID22178018
Molecular FormulaC23H30Cl2N4O
Molecular Weight449.43 g/mol
Exact Mass448.18
IUPAC Name10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
SMILESCCOc1ccc(-c2c(C)nn3c(NC(CC)CC)c4c(nc23)CCC4)c(Cl)c1.Cl
InChIInChI=1S/C23H29ClN4O.ClH/c1-5-15(6-2)25-22-18-9-8-10-20(18)26-23-21(14(4)27-28(22)23)17-12-11-16(29-7-3)13-19(17)24;/h11-13,15,25H,5-10H2,1-4H3;1H
InChIKeyUZARYAHMVOKPDE-UHFFFAOYSA-N
XLogP6.27
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
The IUPAC name of 10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride (CID 22178018) is 10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride.
What is the SMILES notation for 10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
The canonical SMILES for 10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride is CCOc1ccc(-c2c(C)nn3c(NC(CC)CC)c4c(nc23)CCC4)c(Cl)c1.Cl.
What is the InChIKey of 10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
The InChIKey is UZARYAHMVOKPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O.ClH/c1-5-15(6-2)25-22-18-9-8-10-20(18)26-23-21(14(4)27-28(22)23)17-12-11-16(29-7-3)13-19(17)24;/h11-13,15,25H,5-10H2,1-4H3;1H.
What are the key properties of 10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride has a molecular weight of 449.43 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride is sourced from PubChem (CID 22178018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).