2-[5-(4-chlorophenyl)-9-methanimidoyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid

C21H20ClN3O2 — CID 145197332

IUPAC2-[5-(4-chlorophenyl)-9-methanimidoyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
SMILES[H]/N=C/N1CCn2c(C)cc3c(-c4ccc(Cl)cc4)c(CC(=O)O)c(C)c1c32
InChIInChI=1S/C21H20ClN3O2/c1-12-9-17-19(14-3-5-15(22)6-4-14)16(10-18(26)27)13(2)20-21(17)25(12)8-7-24(20)11-23/h3-6,9,11,23H,7-8,10H2,1-2H3,(H,26,27)/b23-11+
InChIKeyPAYUEXQVGXESCJ-FOKLQQMPSA-N
MW381.86 g/mol
LogP4.63
Rot. Bonds4

About 2-[5-(4-chlorophenyl)-9-methanimidoyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid

2-[5-(4-chlorophenyl)-9-methanimidoyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid (PubChem CID 145197332) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-9-methanimidoyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-9-methanimidoyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
PubChem CID145197332
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name2-[5-(4-chlorophenyl)-9-methanimidoyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
SMILES[H]/N=C/N1CCn2c(C)cc3c(-c4ccc(Cl)cc4)c(CC(=O)O)c(C)c1c32
InChIInChI=1S/C21H20ClN3O2/c1-12-9-17-19(14-3-5-15(22)6-4-14)16(10-18(26)27)13(2)20-21(17)25(12)8-7-24(20)11-23/h3-6,9,11,23H,7-8,10H2,1-2H3,(H,26,27)/b23-11+
InChIKeyPAYUEXQVGXESCJ-FOKLQQMPSA-N
XLogP4.63
TPSA69.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-chlorophenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407340
2-[5-(4-chlorophenyl)-2,7-dimethyl-9-(pyridin-4-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407303
2-[9-(2-hydroxyethyl)-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 145197202
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
2-[(10R)-5-(4-chlorophenyl)-2,7,10-trimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2,2-dimethylpropane;ethene
CID 145197212
2-[5-(4-chlorophenyl)-2,7,11-trimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407601
2-[9-[2-(cyclopropylamino)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 134407452
2-[2,7-dimethyl-9-[(methylideneamino)methyl]-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2-methylpropan-2-ol
CID 145197225
2-[7-fluoro-2,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407396
2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-9-ethoxycarbonyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407350
N-[[5-(4-chlorophenyl)-6-ethyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]methyl]methanimine;formic acid;2-methylpropan-2-ol
CID 145197375
1-[2,7-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]butan-1-one
CID 134407357

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-9-methanimidoyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The IUPAC name of 2-[5-(4-chlorophenyl)-9-methanimidoyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid (CID 145197332) is 2-[5-(4-chlorophenyl)-9-methanimidoyl-2,7-dimethyl-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-[5-(4-chlorophenyl)-9-methanimidoyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The canonical SMILES for 2-[5-(4-chlorophenyl)-9-methanimidoyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid is [H]/N=C/N1CCn2c(C)cc3c(-c4ccc(Cl)cc4)c(CC(=O)O)c(C)c1c32.
What is the InChIKey of 2-[5-(4-chlorophenyl)-9-methanimidoyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The InChIKey is PAYUEXQVGXESCJ-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-12-9-17-19(14-3-5-15(22)6-4-14)16(10-18(26)27)13(2)20-21(17)25(12)8-7-24(20)11-23/h3-6,9,11,23H,7-8,10H2,1-2H3,(H,26,27)/b23-11+.
What are the key properties of 2-[5-(4-chlorophenyl)-9-methanimidoyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
2-[5-(4-chlorophenyl)-9-methanimidoyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid has a molecular weight of 381.86 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-9-methanimidoyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid is sourced from PubChem (CID 145197332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).