3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5,8,9,10,11-hexahydro-2H-benzo[i][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

C36H44N4O3 — CID 155730560

IUPAC3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5,8,9,10,11-hexahydro-2H-benzo[i][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(c3ccc4c(nnn4C)c3C)C(C)(C)C(=O)O)ccc2C)Cc2ccc3c(c2O1)CCCC3
InChIInChI=1S/C36H44N4O3/c1-7-28-21-40(19-26-15-14-24-10-8-9-11-30(24)34(26)43-28)20-27-18-25(13-12-22(27)2)32(36(4,5)35(41)42)29-16-17-31-33(23(29)3)37-38-39(31)6/h12-18,28,32H,7-11,19-21H2,1-6H3,(H,41,42)/t28-,32?/m1/s1
InChIKeyXRYDXUBEVIONGF-MOFFZIGISA-N
MW580.77 g/mol
LogP6.88
Rot. Bonds7

About 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5,8,9,10,11-hexahydro-2H-benzo[i][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5,8,9,10,11-hexahydro-2H-benzo[i][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 155730560) has the molecular formula C36H44N4O3 and a molecular weight of 580.77 g/mol. Its IUPAC name is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5,8,9,10,11-hexahydro-2H-benzo[i][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5,8,9,10,11-hexahydro-2H-benzo[i][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
PubChem CID155730560
Molecular FormulaC36H44N4O3
Molecular Weight580.77 g/mol
Exact Mass580.34
IUPAC Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5,8,9,10,11-hexahydro-2H-benzo[i][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(c3ccc4c(nnn4C)c3C)C(C)(C)C(=O)O)ccc2C)Cc2ccc3c(c2O1)CCCC3
InChIInChI=1S/C36H44N4O3/c1-7-28-21-40(19-26-15-14-24-10-8-9-11-30(24)34(26)43-28)20-27-18-25(13-12-22(27)2)32(36(4,5)35(41)42)29-16-17-31-33(23(29)3)37-38-39(31)6/h12-18,28,32H,7-11,19-21H2,1-6H3,(H,41,42)/t28-,32?/m1/s1
InChIKeyXRYDXUBEVIONGF-MOFFZIGISA-N
XLogP6.88
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.77
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5,8,9,10,11-hexahydro-2H-benzo[i][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5,8,9,10,11-hexahydro-2H-benzo[i][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5,8,9,10,11-hexahydro-2H-benzo[i][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (CID 155730560) is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5,8,9,10,11-hexahydro-2H-benzo[i][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5,8,9,10,11-hexahydro-2H-benzo[i][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5,8,9,10,11-hexahydro-2H-benzo[i][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is CC[C@@H]1CN(Cc2cc(C(c3ccc4c(nnn4C)c3C)C(C)(C)C(=O)O)ccc2C)Cc2ccc3c(c2O1)CCCC3.
What is the InChIKey of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5,8,9,10,11-hexahydro-2H-benzo[i][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is XRYDXUBEVIONGF-MOFFZIGISA-N. The full InChI is InChI=1S/C36H44N4O3/c1-7-28-21-40(19-26-15-14-24-10-8-9-11-30(24)34(26)43-28)20-27-18-25(13-12-22(27)2)32(36(4,5)35(41)42)29-16-17-31-33(23(29)3)37-38-39(31)6/h12-18,28,32H,7-11,19-21H2,1-6H3,(H,41,42)/t28-,32?/m1/s1.
What are the key properties of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5,8,9,10,11-hexahydro-2H-benzo[i][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5,8,9,10,11-hexahydro-2H-benzo[i][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 580.77 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5,8,9,10,11-hexahydro-2H-benzo[i][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 155730560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).