10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride

C22H28Cl2N4O2 — CID 22178098

IUPAC10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-5-oxa-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)COC4)c(Cl)c1.Cl
InChIInChI=1S/C22H27ClN4O2.ClH/c1-5-14(6-2)24-21-17-11-28-12-19(17)25-22-20(13(4)26-27(21)22)16-9-8-15(29-7-3)10-18(16)23;/h8-10,14,24H,5-7,11-12H2,1-4H3;1H
InChIKeyFHWZVYNMFSZGDC-UHFFFAOYSA-N
MW451.40 g/mol
LogP5.81
Rot. Bonds7

About 10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-5-oxa-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-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride (PubChem CID 22178098) has the molecular formula C22H28Cl2N4O2 and a molecular weight of 451.40 g/mol. Its IUPAC name is 10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-5-oxa-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-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
PubChem CID22178098
Molecular FormulaC22H28Cl2N4O2
Molecular Weight451.40 g/mol
Exact Mass450.16
IUPAC Name10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-5-oxa-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)COC4)c(Cl)c1.Cl
InChIInChI=1S/C22H27ClN4O2.ClH/c1-5-14(6-2)24-21-17-11-28-12-19(17)25-22-20(13(4)26-27(21)22)16-9-8-15(29-7-3)10-18(16)23;/h8-10,14,24H,5-7,11-12H2,1-4H3;1H
InChIKeyFHWZVYNMFSZGDC-UHFFFAOYSA-N
XLogP5.81
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.40
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-5-oxa-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-5-oxa-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-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride (CID 22178098) is 10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-5-oxa-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-5-oxa-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-5-oxa-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)COC4)c(Cl)c1.Cl.
What is the InChIKey of 10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
The InChIKey is FHWZVYNMFSZGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2.ClH/c1-5-14(6-2)24-21-17-11-28-12-19(17)25-22-20(13(4)26-27(21)22)16-9-8-15(29-7-3)10-18(16)23;/h8-10,14,24H,5-7,11-12H2,1-4H3;1H.
What are the key properties of 10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-5-oxa-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-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride has a molecular weight of 451.40 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-chloro-4-ethoxyphenyl)-11-methyl-N-pentan-3-yl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride is sourced from PubChem (CID 22178098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).