2-[9-[2-[acetyl(methyl)amino]ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid

C26H31N3O3 — CID 145197230

IUPAC2-[9-[2-[acetyl(methyl)amino]ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
SMILESCC(=O)N(C)CCN1CCn2c(C)cc3c(-c4ccc(C)cc4)c(CC(=O)O)c(C)c1c32
InChIInChI=1S/C26H31N3O3/c1-16-6-8-20(9-7-16)24-21(15-23(31)32)18(3)25-26-22(24)14-17(2)29(26)13-12-28(25)11-10-27(5)19(4)30/h6-9,14H,10-13,15H2,1-5H3,(H,31,32)
InChIKeyLYLPMDYGHNJOJF-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.16
Rot. Bonds6

About 2-[9-[2-[acetyl(methyl)amino]ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid

2-[9-[2-[acetyl(methyl)amino]ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid (PubChem CID 145197230) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-[9-[2-[acetyl(methyl)amino]ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid.

Molecular Properties

Compound Name2-[9-[2-[acetyl(methyl)amino]ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
PubChem CID145197230
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name2-[9-[2-[acetyl(methyl)amino]ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
SMILESCC(=O)N(C)CCN1CCn2c(C)cc3c(-c4ccc(C)cc4)c(CC(=O)O)c(C)c1c32
InChIInChI=1S/C26H31N3O3/c1-16-6-8-20(9-7-16)24-21(15-23(31)32)18(3)25-26-22(24)14-17(2)29(26)13-12-28(25)11-10-27(5)19(4)30/h6-9,14H,10-13,15H2,1-5H3,(H,31,32)
InChIKeyLYLPMDYGHNJOJF-UHFFFAOYSA-N
XLogP4.16
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[9-[2-[acetyl(methyl)amino]ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[2-[acetyl(methyl)amino]ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The IUPAC name of 2-[9-[2-[acetyl(methyl)amino]ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid (CID 145197230) is 2-[9-[2-[acetyl(methyl)amino]ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid.
What is the SMILES notation for 2-[9-[2-[acetyl(methyl)amino]ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The canonical SMILES for 2-[9-[2-[acetyl(methyl)amino]ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid is CC(=O)N(C)CCN1CCn2c(C)cc3c(-c4ccc(C)cc4)c(CC(=O)O)c(C)c1c32.
What is the InChIKey of 2-[9-[2-[acetyl(methyl)amino]ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The InChIKey is LYLPMDYGHNJOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-16-6-8-20(9-7-16)24-21(15-23(31)32)18(3)25-26-22(24)14-17(2)29(26)13-12-28(25)11-10-27(5)19(4)30/h6-9,14H,10-13,15H2,1-5H3,(H,31,32).
What are the key properties of 2-[9-[2-[acetyl(methyl)amino]ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
2-[9-[2-[acetyl(methyl)amino]ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid has a molecular weight of 433.55 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[2-[acetyl(methyl)amino]ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid is sourced from PubChem (CID 145197230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).