10-(2-methoxy-5-propan-2-ylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride

C25H35ClN4O — CID 22177914

IUPAC10-(2-methoxy-5-propan-2-ylphenyl)-11-methyl-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(-c4cc(C(C)C)ccc4OC)c(C)nn13)CCC2.Cl
InChIInChI=1S/C25H34N4O.ClH/c1-7-18(8-2)26-24-19-10-9-11-21(19)27-25-23(16(5)28-29(24)25)20-14-17(15(3)4)12-13-22(20)30-6;/h12-15,18,26H,7-11H2,1-6H3;1H
InChIKeyYQYDDYIHDIWKCM-UHFFFAOYSA-N
MW443.04 g/mol
LogP6.35
Rot. Bonds7

About 10-(2-methoxy-5-propan-2-ylphenyl)-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-methoxy-5-propan-2-ylphenyl)-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 22177914) has the molecular formula C25H35ClN4O and a molecular weight of 443.04 g/mol. Its IUPAC name is 10-(2-methoxy-5-propan-2-ylphenyl)-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-methoxy-5-propan-2-ylphenyl)-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 CID22177914
Molecular FormulaC25H35ClN4O
Molecular Weight443.04 g/mol
Exact Mass442.25
IUPAC Name10-(2-methoxy-5-propan-2-ylphenyl)-11-methyl-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(-c4cc(C(C)C)ccc4OC)c(C)nn13)CCC2.Cl
InChIInChI=1S/C25H34N4O.ClH/c1-7-18(8-2)26-24-19-10-9-11-21(19)27-25-23(16(5)28-29(24)25)20-14-17(15(3)4)12-13-22(20)30-6;/h12-15,18,26H,7-11H2,1-6H3;1H
InChIKeyYQYDDYIHDIWKCM-UHFFFAOYSA-N
XLogP6.35
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.04
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-(2-methoxy-5-propan-2-ylphenyl)-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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Related Compounds

10-(2,5-dichloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 22177836
methyl 5-methoxy-2-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzoate;hydrochloride
CID 22177871
3-(4-methoxy-2-methylphenyl)-2-methyl-N-pentan-3-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
CID 22177772
10-(4-methoxy-2,6-dimethylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 10111139
10-(4-chloro-2-methylphenyl)-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 68707036
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
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
10-(4-methoxy-2-methylphenyl)-11-methyl-N-(3-methylbutan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
CID 22177783
5-chloro-6-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]indene-1,3-dione
CID 67406034
3-chloro-4-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzamide
CID 22177814
10-(2-chloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;4-methylbenzenesulfonic acid
CID 23113348
10-(2-methoxy-4,6-dimethylphenyl)-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
CID 22177932

Frequently Asked Questions

What is the IUPAC name of 10-(2-methoxy-5-propan-2-ylphenyl)-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-methoxy-5-propan-2-ylphenyl)-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 22177914) is 10-(2-methoxy-5-propan-2-ylphenyl)-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-methoxy-5-propan-2-ylphenyl)-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-methoxy-5-propan-2-ylphenyl)-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 CCC(CC)Nc1c2c(nc3c(-c4cc(C(C)C)ccc4OC)c(C)nn13)CCC2.Cl.
What is the InChIKey of 10-(2-methoxy-5-propan-2-ylphenyl)-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 YQYDDYIHDIWKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O.ClH/c1-7-18(8-2)26-24-19-10-9-11-21(19)27-25-23(16(5)28-29(24)25)20-14-17(15(3)4)12-13-22(20)30-6;/h12-15,18,26H,7-11H2,1-6H3;1H.
What are the key properties of 10-(2-methoxy-5-propan-2-ylphenyl)-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-methoxy-5-propan-2-ylphenyl)-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 443.04 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-methoxy-5-propan-2-ylphenyl)-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 22177914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).