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

C21H21ClN2O2 — CID 134407340

IUPAC2-[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
SMILESCc1c(CC(=O)O)c(-c2ccc(Cl)cc2)c2cc(C)n3c2c1N(C)CC3
InChIInChI=1S/C21H21ClN2O2/c1-12-10-17-19(14-4-6-15(22)7-5-14)16(11-18(25)26)13(2)20-21(17)24(12)9-8-23(20)3/h4-7,10H,8-9,11H2,1-3H3,(H,25,26)
InChIKeyCAIYDQAMBXQVKM-UHFFFAOYSA-N
MW368.86 g/mol
LogP4.66
Rot. Bonds3

About 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

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 (PubChem CID 134407340) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID134407340
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name2-[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
SMILESCc1c(CC(=O)O)c(-c2ccc(Cl)cc2)c2cc(C)n3c2c1N(C)CC3
InChIInChI=1S/C21H21ClN2O2/c1-12-10-17-19(14-4-6-15(22)7-5-14)16(11-18(25)26)13(2)20-21(17)24(12)9-8-23(20)3/h4-7,10H,8-9,11H2,1-3H3,(H,25,26)
InChIKeyCAIYDQAMBXQVKM-UHFFFAOYSA-N
XLogP4.66
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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-[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-[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-[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-[7,9-dimethyl-5-(4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 145197146
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-[7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 144960017
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-[5-[4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407366

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(CC(=O)O)c(-c2ccc(Cl)cc2)c2cc(C)n3c2c1N(C)CC3.
What is the InChIKey of 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?
The InChIKey is CAIYDQAMBXQVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-12-10-17-19(14-4-6-15(22)7-5-14)16(11-18(25)26)13(2)20-21(17)24(12)9-8-23(20)3/h4-7,10H,8-9,11H2,1-3H3,(H,25,26).
What are the key properties of 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?
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 has a molecular weight of 368.86 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134407340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).