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

C22H29ClN4O — CID 22177987

IUPAC10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-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)cnn13)CCC2.Cl
InChIInChI=1S/C22H28N4O.ClH/c1-5-15(6-2)24-21-18-8-7-9-20(18)25-22-19(13-23-26(21)22)17-11-10-16(27-4)12-14(17)3;/h10-13,15,24H,5-9H2,1-4H3;1H
InChIKeyNURNQFRQWDJQGY-UHFFFAOYSA-N
MW400.95 g/mol
LogP5.22
Rot. Bonds6

About 10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-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-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride (PubChem CID 22177987) has the molecular formula C22H29ClN4O and a molecular weight of 400.95 g/mol. Its IUPAC name is 10-(4-methoxy-2-methylphenyl)-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-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
PubChem CID22177987
Molecular FormulaC22H29ClN4O
Molecular Weight400.95 g/mol
Exact Mass400.20
IUPAC Name10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-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)cnn13)CCC2.Cl
InChIInChI=1S/C22H28N4O.ClH/c1-5-15(6-2)24-21-18-8-7-9-20(18)25-22-19(13-23-26(21)22)17-11-10-16(27-4)12-14(17)3;/h10-13,15,24H,5-9H2,1-4H3;1H
InChIKeyNURNQFRQWDJQGY-UHFFFAOYSA-N
XLogP5.22
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.95
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-(4-methoxy-2-methylphenyl)-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-(4-methoxy-2-methylphenyl)-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-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride (CID 22177987) is 10-(4-methoxy-2-methylphenyl)-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-(4-methoxy-2-methylphenyl)-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-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-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)cnn13)CCC2.Cl.
What is the InChIKey of 10-(4-methoxy-2-methylphenyl)-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 NURNQFRQWDJQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O.ClH/c1-5-15(6-2)24-21-18-8-7-9-20(18)25-22-19(13-23-26(21)22)17-11-10-16(27-4)12-14(17)3;/h10-13,15,24H,5-9H2,1-4H3;1H.
What are the key properties of 10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-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-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride has a molecular weight of 400.95 g/mol, XLogP of 5.22, 6 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-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride is sourced from PubChem (CID 22177987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).