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

C22H29N5O — CID 10110271

IUPAC10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCN2
InChIInChI=1S/C22H29N5O/c1-6-15(7-2)24-22-20-18(10-11-23-20)25-21-19(14(4)26-27(21)22)17-9-8-16(28-5)12-13(17)3/h8-9,12,15,23-24H,6-7,10-11H2,1-5H3
InChIKeyKJFFHMOHMITGAG-UHFFFAOYSA-N
MW379.51 g/mol
LogP4.59
Rot. Bonds6

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

10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 10110271) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound Name10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID10110271
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCN2
InChIInChI=1S/C22H29N5O/c1-6-15(7-2)24-22-20-18(10-11-23-20)25-21-19(14(4)26-27(21)22)17-9-8-16(28-5)12-13(17)3/h8-9,12,15,23-24H,6-7,10-11H2,1-5H3
InChIKeyKJFFHMOHMITGAG-UHFFFAOYSA-N
XLogP4.59
TPSA63.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 10110271) is 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCN2.
What is the InChIKey of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is KJFFHMOHMITGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-6-15(7-2)24-22-20-18(10-11-23-20)25-21-19(14(4)26-27(21)22)17-9-8-16(28-5)12-13(17)3/h8-9,12,15,23-24H,6-7,10-11H2,1-5H3.
What are the key properties of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 379.51 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 10110271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).