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

C28H33ClN4O — CID 22177792

IUPAC10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
SMILESCCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(-c4ccccc4)nn13)CCC2.Cl
InChIInChI=1S/C28H32N4O.ClH/c1-5-20(6-2)29-27-23-13-10-14-24(23)30-28-25(22-16-15-21(33-4)17-18(22)3)26(31-32(27)28)19-11-8-7-9-12-19;/h7-9,11-12,15-17,20,29H,5-6,10,13-14H2,1-4H3;1H
InChIKeyFIIFITHYXIKDRO-UHFFFAOYSA-N
MW477.05 g/mol
LogP6.89
Rot. Bonds7

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

10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride (PubChem CID 22177792) has the molecular formula C28H33ClN4O and a molecular weight of 477.05 g/mol. Its IUPAC name is 10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride.

Molecular Properties

Compound Name10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
PubChem CID22177792
Molecular FormulaC28H33ClN4O
Molecular Weight477.05 g/mol
Exact Mass476.23
IUPAC Name10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
SMILESCCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(-c4ccccc4)nn13)CCC2.Cl
InChIInChI=1S/C28H32N4O.ClH/c1-5-20(6-2)29-27-23-13-10-14-24(23)30-28-25(22-16-15-21(33-4)17-18(22)3)26(31-32(27)28)19-11-8-7-9-12-19;/h7-9,11-12,15-17,20,29H,5-6,10,13-14H2,1-4H3;1H
InChIKeyFIIFITHYXIKDRO-UHFFFAOYSA-N
XLogP6.89
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.05
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-phenyl-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-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
The IUPAC name of 10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride (CID 22177792) is 10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-phenyl-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-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
The canonical SMILES for 10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride is CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(-c4ccccc4)nn13)CCC2.Cl.
What is the InChIKey of 10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
The InChIKey is FIIFITHYXIKDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O.ClH/c1-5-20(6-2)29-27-23-13-10-14-24(23)30-28-25(22-16-15-21(33-4)17-18(22)3)26(31-32(27)28)19-11-8-7-9-12-19;/h7-9,11-12,15-17,20,29H,5-6,10,13-14H2,1-4H3;1H.
What are the key properties of 10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride has a molecular weight of 477.05 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride is sourced from PubChem (CID 22177792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).