N-cyclopentyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C23H28N4O — CID 10110091

IUPACN-cyclopentyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCOc1ccc(-c2c(C)nn3c(NC4CCCC4)c4c(nc23)CCC4)c(C)c1
InChIInChI=1S/C23H28N4O/c1-14-13-17(28-3)11-12-18(14)21-15(2)26-27-22(24-16-7-4-5-8-16)19-9-6-10-20(19)25-23(21)27/h11-13,16,24H,4-10H2,1-3H3
InChIKeyXHTNMKWZWWGAIT-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.86
Rot. Bonds4

About N-cyclopentyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

N-cyclopentyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 10110091) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is N-cyclopentyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound NameN-cyclopentyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID10110091
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC NameN-cyclopentyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCOc1ccc(-c2c(C)nn3c(NC4CCCC4)c4c(nc23)CCC4)c(C)c1
InChIInChI=1S/C23H28N4O/c1-14-13-17(28-3)11-12-18(14)21-15(2)26-27-22(24-16-7-4-5-8-16)19-9-6-10-20(19)25-23(21)27/h11-13,16,24H,4-10H2,1-3H3
InChIKeyXHTNMKWZWWGAIT-UHFFFAOYSA-N
XLogP4.86
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of N-cyclopentyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 10110091) is N-cyclopentyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for N-cyclopentyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for N-cyclopentyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is COc1ccc(-c2c(C)nn3c(NC4CCCC4)c4c(nc23)CCC4)c(C)c1.
What is the InChIKey of N-cyclopentyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is XHTNMKWZWWGAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-14-13-17(28-3)11-12-18(14)21-15(2)26-27-22(24-16-7-4-5-8-16)19-9-6-10-20(19)25-23(21)27/h11-13,16,24H,4-10H2,1-3H3.
What are the key properties of N-cyclopentyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
N-cyclopentyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 376.50 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 10110091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).