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

C24H25N5 — CID 50801544

IUPACN-(4-ethylphenyl)-11-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCc1ccc(Nc2c3c(nc4nc(Cc5ccc(C)cc5)nn24)CCC3)cc1
InChIInChI=1S/C24H25N5/c1-3-17-11-13-19(14-12-17)25-23-20-5-4-6-21(20)26-24-27-22(28-29(23)24)15-18-9-7-16(2)8-10-18/h7-14,25H,3-6,15H2,1-2H3
InChIKeyMDTPIUVHRXDPRD-UHFFFAOYSA-N
MW383.50 g/mol
LogP4.82
Rot. Bonds5

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

N-(4-ethylphenyl)-11-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 50801544) has the molecular formula C24H25N5 and a molecular weight of 383.50 g/mol. Its IUPAC name is N-(4-ethylphenyl)-11-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound NameN-(4-ethylphenyl)-11-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID50801544
Molecular FormulaC24H25N5
Molecular Weight383.50 g/mol
Exact Mass383.21
IUPAC NameN-(4-ethylphenyl)-11-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCc1ccc(Nc2c3c(nc4nc(Cc5ccc(C)cc5)nn24)CCC3)cc1
InChIInChI=1S/C24H25N5/c1-3-17-11-13-19(14-12-17)25-23-20-5-4-6-21(20)26-24-27-22(28-29(23)24)15-18-9-7-16(2)8-10-18/h7-14,25H,3-6,15H2,1-2H3
InChIKeyMDTPIUVHRXDPRD-UHFFFAOYSA-N
XLogP4.82
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-11-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of N-(4-ethylphenyl)-11-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 50801544) is N-(4-ethylphenyl)-11-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for N-(4-ethylphenyl)-11-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for N-(4-ethylphenyl)-11-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CCc1ccc(Nc2c3c(nc4nc(Cc5ccc(C)cc5)nn24)CCC3)cc1.
What is the InChIKey of N-(4-ethylphenyl)-11-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is MDTPIUVHRXDPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5/c1-3-17-11-13-19(14-12-17)25-23-20-5-4-6-21(20)26-24-27-22(28-29(23)24)15-18-9-7-16(2)8-10-18/h7-14,25H,3-6,15H2,1-2H3.
What are the key properties of N-(4-ethylphenyl)-11-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
N-(4-ethylphenyl)-11-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 383.50 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-11-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 50801544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).