11-cyclobutyl-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

C26H34N4O — CID 10112758

IUPAC11-cyclobutyl-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
SMILESCCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C4CCC4)nn13)CCC2
InChIInChI=1S/C26H34N4O/c1-5-18(6-2)27-25-21-11-8-12-22(21)28-26-23(20-14-13-19(31-4)15-16(20)3)24(29-30(25)26)17-9-7-10-17/h13-15,17-18,27H,5-12H2,1-4H3
InChIKeyJCYYMKXKOHMNFK-UHFFFAOYSA-N
MW418.59 g/mol
LogP6.07
Rot. Bonds7

About 11-cyclobutyl-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

11-cyclobutyl-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 (PubChem CID 10112758) has the molecular formula C26H34N4O and a molecular weight of 418.59 g/mol. Its IUPAC name is 11-cyclobutyl-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.

Molecular Properties

Compound Name11-cyclobutyl-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
PubChem CID10112758
Molecular FormulaC26H34N4O
Molecular Weight418.59 g/mol
Exact Mass418.27
IUPAC Name11-cyclobutyl-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
SMILESCCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C4CCC4)nn13)CCC2
InChIInChI=1S/C26H34N4O/c1-5-18(6-2)27-25-21-11-8-12-22(21)28-26-23(20-14-13-19(31-4)15-16(20)3)24(29-30(25)26)17-9-7-10-17/h13-15,17-18,27H,5-12H2,1-4H3
InChIKeyJCYYMKXKOHMNFK-UHFFFAOYSA-N
XLogP6.07
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.59
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-cyclobutyl-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?
The IUPAC name of 11-cyclobutyl-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 (CID 10112758) is 11-cyclobutyl-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.
What is the SMILES notation for 11-cyclobutyl-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?
The canonical SMILES for 11-cyclobutyl-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 is CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C4CCC4)nn13)CCC2.
What is the InChIKey of 11-cyclobutyl-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?
The InChIKey is JCYYMKXKOHMNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O/c1-5-18(6-2)27-25-21-11-8-12-22(21)28-26-23(20-14-13-19(31-4)15-16(20)3)24(29-30(25)26)17-9-7-10-17/h13-15,17-18,27H,5-12H2,1-4H3.
What are the key properties of 11-cyclobutyl-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?
11-cyclobutyl-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 has a molecular weight of 418.59 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclobutyl-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 is sourced from PubChem (CID 10112758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).