2-[2-methyl-6-[(E)-3-phenylprop-2-enoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetic acid

C23H21NO3 — CID 10021372

IUPAC2-[2-methyl-6-[(E)-3-phenylprop-2-enoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(C(=O)/C=C/c3ccccc3)cc3c2n1CCC3
InChIInChI=1S/C23H21NO3/c1-15-19(14-22(26)27)20-13-18(12-17-8-5-11-24(15)23(17)20)21(25)10-9-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13H,5,8,11,14H2,1H3,(H,26,27)/b10-9+
InChIKeyQSXPRYAKPDHOTQ-MDZDMXLPSA-N
MW359.43 g/mol
LogP4.42
Rot. Bonds5

About 2-[2-methyl-6-[(E)-3-phenylprop-2-enoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetic acid

2-[2-methyl-6-[(E)-3-phenylprop-2-enoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetic acid (PubChem CID 10021372) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[2-methyl-6-[(E)-3-phenylprop-2-enoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-6-[(E)-3-phenylprop-2-enoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetic acid
PubChem CID10021372
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name2-[2-methyl-6-[(E)-3-phenylprop-2-enoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(C(=O)/C=C/c3ccccc3)cc3c2n1CCC3
InChIInChI=1S/C23H21NO3/c1-15-19(14-22(26)27)20-13-18(12-17-8-5-11-24(15)23(17)20)21(25)10-9-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13H,5,8,11,14H2,1H3,(H,26,27)/b10-9+
InChIKeyQSXPRYAKPDHOTQ-MDZDMXLPSA-N
XLogP4.42
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-methyl-6-[(E)-3-phenylprop-2-enoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-[(E)-3-phenylprop-2-enoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetic acid?
The IUPAC name of 2-[2-methyl-6-[(E)-3-phenylprop-2-enoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetic acid (CID 10021372) is 2-[2-methyl-6-[(E)-3-phenylprop-2-enoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-6-[(E)-3-phenylprop-2-enoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-6-[(E)-3-phenylprop-2-enoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(C(=O)/C=C/c3ccccc3)cc3c2n1CCC3.
What is the InChIKey of 2-[2-methyl-6-[(E)-3-phenylprop-2-enoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetic acid?
The InChIKey is QSXPRYAKPDHOTQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H21NO3/c1-15-19(14-22(26)27)20-13-18(12-17-8-5-11-24(15)23(17)20)21(25)10-9-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13H,5,8,11,14H2,1H3,(H,26,27)/b10-9+.
What are the key properties of 2-[2-methyl-6-[(E)-3-phenylprop-2-enoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetic acid?
2-[2-methyl-6-[(E)-3-phenylprop-2-enoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetic acid has a molecular weight of 359.43 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-[(E)-3-phenylprop-2-enoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetic acid is sourced from PubChem (CID 10021372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).