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

C27H33BN2O4 — CID 145197146

IUPAC2-[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
SMILESCc1ccc(-c2c(CC(=O)O)c(C)c3c4c2cc(B2OC(C)(C)C(C)(C)O2)n4CCN3C)cc1
InChIInChI=1S/C27H33BN2O4/c1-16-8-10-18(11-9-16)23-19(15-22(31)32)17(2)24-25-20(23)14-21(30(25)13-12-29(24)7)28-33-26(3,4)27(5,6)34-28/h8-11,14H,12-13,15H2,1-7H3,(H,31,32)
InChIKeyPQFWGUFYPGNBEE-UHFFFAOYSA-N
MW460.38 g/mol
LogP4.30
Rot. Bonds4

About 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

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 (PubChem CID 145197146) has the molecular formula C27H33BN2O4 and a molecular weight of 460.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID145197146
Molecular FormulaC27H33BN2O4
Molecular Weight460.38 g/mol
Exact Mass460.25
IUPAC Name2-[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
SMILESCc1ccc(-c2c(CC(=O)O)c(C)c3c4c2cc(B2OC(C)(C)C(C)(C)O2)n4CCN3C)cc1
InChIInChI=1S/C27H33BN2O4/c1-16-8-10-18(11-9-16)23-19(15-22(31)32)17(2)24-25-20(23)14-21(30(25)13-12-29(24)7)28-33-26(3,4)27(5,6)34-28/h8-11,14H,12-13,15H2,1-7H3,(H,31,32)
InChIKeyPQFWGUFYPGNBEE-UHFFFAOYSA-N
XLogP4.30
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-[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-[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
methyl 2-[2-cyclopropyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
CID 145197093
1-(4-fluorophenyl)-N-methylmethanamine;2-[2-formyl-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;2-methylpropan-2-ol
CID 144960055
7,9-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-2-propyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 134407595
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-[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
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2c(CC(=O)O)c(C)c3c4c2cc(B2OC(C)(C)C(C)(C)O2)n4CCN3C)cc1.
What is the InChIKey of 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?
The InChIKey is PQFWGUFYPGNBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BN2O4/c1-16-8-10-18(11-9-16)23-19(15-22(31)32)17(2)24-25-20(23)14-21(30(25)13-12-29(24)7)28-33-26(3,4)27(5,6)34-28/h8-11,14H,12-13,15H2,1-7H3,(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 460.38 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145197146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).