methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(7R)-7-ethyl-2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate

C35H42N6O3 — CID 155730683

About methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(7R)-7-ethyl-2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate

methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(7R)-7-ethyl-2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate (PubChem CID 155730683) has the molecular formula C35H42N6O3 and a molecular weight of 594.76 g/mol. Its IUPAC name is methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(7R)-7-ethyl-2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(7R)-7-ethyl-2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
• PubChem CID: 155730683
• Molecular Formula: C35H42N6O3
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.33
• IUPAC Name: methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(7R)-7-ethyl-2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
• SMILES: CC[C@@H]1CN(Cc2cc(C(c3ccc4c(nnn4C)c3C)C(C)(C)C(=O)OC)ccc2C)Cc2c(ccc3cn(C)nc23)O1
• InChI: InChI=1S/C35H42N6O3/c1-9-26-19-41(20-28-30(44-26)15-12-24-17-39(6)37-33(24)28)18-25-16-23(11-10-21(25)2)31(35(4,5)34(42)43-8)27-13-14-29-32(22(27)3)36-38-40(29)7/h10-17,26,31H,9,18-20H2,1-8H3/t26-,31?/m1/s1
• InChIKey: HMSSKNJZUTVCLZ-SYQKMTEESA-N
• XLogP: 5.98
• TPSA: 87.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(7R)-7-ethyl-2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?

The IUPAC name of methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(7R)-7-ethyl-2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate (CID 155730683) is methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(7R)-7-ethyl-2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate.

What is the SMILES notation for methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(7R)-7-ethyl-2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?

The canonical SMILES for methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(7R)-7-ethyl-2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate is CC[C@@H]1CN(Cc2cc(C(c3ccc4c(nnn4C)c3C)C(C)(C)C(=O)OC)ccc2C)Cc2c(ccc3cn(C)nc23)O1.

What is the InChIKey of methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(7R)-7-ethyl-2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?

The InChIKey is HMSSKNJZUTVCLZ-SYQKMTEESA-N. The full InChI is InChI=1S/C35H42N6O3/c1-9-26-19-41(20-28-30(44-26)15-12-24-17-39(6)37-33(24)28)18-25-16-23(11-10-21(25)2)31(35(4,5)34(42)43-8)27-13-14-29-32(22(27)3)36-38-40(29)7/h10-17,26,31H,9,18-20H2,1-8H3/t26-,31?/m1/s1.

What are the key properties of methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(7R)-7-ethyl-2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?

methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(7R)-7-ethyl-2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate has a molecular weight of 594.76 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(7R)-7-ethyl-2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 155730683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).