2-methyl-2-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]piperidin-1-yl]propanoic acid

C26H34N6O3 — CID 152740309

IUPAC2-methyl-2-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]piperidin-1-yl]propanoic acid
SMILESCc1nc(-c2nc3c([nH]2)CCOc2cc(C4CCN(C(C)(C)C(=O)O)CC4)ccc2-3)n(C(C)C)n1
InChIInChI=1S/C26H34N6O3/c1-15(2)32-24(27-16(3)30-32)23-28-20-10-13-35-21-14-18(6-7-19(21)22(20)29-23)17-8-11-31(12-9-17)26(4,5)25(33)34/h6-7,14-15,17H,8-13H2,1-5H3,(H,28,29)(H,33,34)
InChIKeyZZMBLWGRKLSNAS-UHFFFAOYSA-N
MW478.60 g/mol
LogP4.20
Rot. Bonds5

About 2-methyl-2-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]piperidin-1-yl]propanoic acid

2-methyl-2-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]piperidin-1-yl]propanoic acid (PubChem CID 152740309) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]piperidin-1-yl]propanoic acid
PubChem CID152740309
Molecular FormulaC26H34N6O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Name2-methyl-2-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]piperidin-1-yl]propanoic acid
SMILESCc1nc(-c2nc3c([nH]2)CCOc2cc(C4CCN(C(C)(C)C(=O)O)CC4)ccc2-3)n(C(C)C)n1
InChIInChI=1S/C26H34N6O3/c1-15(2)32-24(27-16(3)30-32)23-28-20-10-13-35-21-14-18(6-7-19(21)22(20)29-23)17-8-11-31(12-9-17)26(4,5)25(33)34/h6-7,14-15,17H,8-13H2,1-5H3,(H,28,29)(H,33,34)
InChIKeyZZMBLWGRKLSNAS-UHFFFAOYSA-N
XLogP4.20
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-methyl-2-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]piperidin-1-yl]propanoic 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-methyl-2-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]piperidin-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]piperidin-1-yl]propanoic acid (CID 152740309) is 2-methyl-2-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]piperidin-1-yl]propanoic acid is Cc1nc(-c2nc3c([nH]2)CCOc2cc(C4CCN(C(C)(C)C(=O)O)CC4)ccc2-3)n(C(C)C)n1.
What is the InChIKey of 2-methyl-2-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]piperidin-1-yl]propanoic acid?
The InChIKey is ZZMBLWGRKLSNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-15(2)32-24(27-16(3)30-32)23-28-20-10-13-35-21-14-18(6-7-19(21)22(20)29-23)17-8-11-31(12-9-17)26(4,5)25(33)34/h6-7,14-15,17H,8-13H2,1-5H3,(H,28,29)(H,33,34).
What are the key properties of 2-methyl-2-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]piperidin-1-yl]propanoic acid?
2-methyl-2-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]piperidin-1-yl]propanoic acid has a molecular weight of 478.60 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 152740309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).