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

C24H25N5O — CID 50801594

IUPACN-[(2-methoxyphenyl)methyl]-11-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCOc1ccccc1CNc1c2c(nc3nc(Cc4ccc(C)cc4)nn13)CCC2
InChIInChI=1S/C24H25N5O/c1-16-10-12-17(13-11-16)14-22-27-24-26-20-8-5-7-19(20)23(29(24)28-22)25-15-18-6-3-4-9-21(18)30-2/h3-4,6,9-13,25H,5,7-8,14-15H2,1-2H3
InChIKeyDNHPEUFMWUTURL-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.13
Rot. Bonds6

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

N-[(2-methoxyphenyl)methyl]-11-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 50801594) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-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-[(2-methoxyphenyl)methyl]-11-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID50801594
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC NameN-[(2-methoxyphenyl)methyl]-11-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCOc1ccccc1CNc1c2c(nc3nc(Cc4ccc(C)cc4)nn13)CCC2
InChIInChI=1S/C24H25N5O/c1-16-10-12-17(13-11-16)14-22-27-24-26-20-8-5-7-19(20)23(29(24)28-22)25-15-18-6-3-4-9-21(18)30-2/h3-4,6,9-13,25H,5,7-8,14-15H2,1-2H3
InChIKeyDNHPEUFMWUTURL-UHFFFAOYSA-N
XLogP4.13
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
CID 50801502
2-(3-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
CID 3230144
2-[(4-methylphenyl)methyl]-9-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
CID 50801601
2-chloro-N-[(2-methoxyphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 82460701
2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
CID 50800618
N-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 122199173
11-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 50801597
N-(furan-2-ylmethyl)-11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 50800736
1-(2-methoxyphenyl)-N-methyl-3-(4-methylphenyl)propan-2-amine
CID 61262537
2-[(2,3-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 23610789
2-N-[(2-methoxyphenyl)methyl]-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916343
(3S)-2-[(2-methoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-7,8,9,10-tetrahydro-4H-pyrazino[1,2-b]indazole-3-carboxamide
CID 92715850

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-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-[(2-methoxyphenyl)methyl]-11-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 50801594) is N-[(2-methoxyphenyl)methyl]-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-[(2-methoxyphenyl)methyl]-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-[(2-methoxyphenyl)methyl]-11-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is COc1ccccc1CNc1c2c(nc3nc(Cc4ccc(C)cc4)nn13)CCC2.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-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 DNHPEUFMWUTURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c1-16-10-12-17(13-11-16)14-22-27-24-26-20-8-5-7-19(20)23(29(24)28-22)25-15-18-6-3-4-9-21(18)30-2/h3-4,6,9-13,25H,5,7-8,14-15H2,1-2H3.
What are the key properties of N-[(2-methoxyphenyl)methyl]-11-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
N-[(2-methoxyphenyl)methyl]-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 399.50 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-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 50801594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).