methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(1-methylbenzotriazol-5-yl)propanoate

C35H39N5O3 — CID 155730674

IUPACmethyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(1-methylbenzotriazol-5-yl)propanoate
SMILESCC[C@@H]1CN(Cc2cc(C(c3ccc4c(c3)nnn4C)C(C)(C)C(=O)OC)ccc2C)Cc2cc3ncccc3cc2O1
InChIInChI=1S/C35H39N5O3/c1-7-28-21-40(20-27-17-29-23(9-8-14-36-29)18-32(27)43-28)19-26-15-24(11-10-22(26)2)33(35(3,4)34(41)42-6)25-12-13-31-30(16-25)37-38-39(31)5/h8-18,28,33H,7,19-21H2,1-6H3/t28-,33?/m1/s1
InChIKeyMZITXVJYQDVNCC-TUDONDPESA-N
MW577.73 g/mol
LogP6.33
Rot. Bonds7

About methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(1-methylbenzotriazol-5-yl)propanoate

methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(1-methylbenzotriazol-5-yl)propanoate (PubChem CID 155730674) has the molecular formula C35H39N5O3 and a molecular weight of 577.73 g/mol. Its IUPAC name is methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(1-methylbenzotriazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(1-methylbenzotriazol-5-yl)propanoate
PubChem CID155730674
Molecular FormulaC35H39N5O3
Molecular Weight577.73 g/mol
Exact Mass577.31
IUPAC Namemethyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(1-methylbenzotriazol-5-yl)propanoate
SMILESCC[C@@H]1CN(Cc2cc(C(c3ccc4c(c3)nnn4C)C(C)(C)C(=O)OC)ccc2C)Cc2cc3ncccc3cc2O1
InChIInChI=1S/C35H39N5O3/c1-7-28-21-40(20-27-17-29-23(9-8-14-36-29)18-32(27)43-28)19-26-15-24(11-10-22(26)2)33(35(3,4)34(41)42-6)25-12-13-31-30(16-25)37-38-39(31)5/h8-18,28,33H,7,19-21H2,1-6H3/t28-,33?/m1/s1
InChIKeyMZITXVJYQDVNCC-TUDONDPESA-N
XLogP6.33
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(1-methylbenzotriazol-5-yl)propanoate with MolForge

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

Launch Full Analysis

Related Compounds

3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]-4-methoxyphenyl]-2,2-dimethylpropanoic acid
CID 155730589
3-[4-chloro-3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 155730725
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-10-methoxy-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155730649
methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-9,9-dioxo-3,5,7,8-tetrahydro-2H-thieno[3,2-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 155730578
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
methyl (3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(1,4,5-trimethyl-4H-benzotriazol-5-yl)propanoate
CID 155179135
[methyl(phenoxy)phosphoryl]oxymethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 135149455
(3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135123673
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;formic acid
CID 175854304
(3R)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid
CID 135123344
3-(3,7-dimethyltriazolo[4,5-c]pyridin-6-yl)-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid
CID 135149217
3-[3-[(2-ethyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoic acid
CID 135149310

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(1-methylbenzotriazol-5-yl)propanoate?
The IUPAC name of methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(1-methylbenzotriazol-5-yl)propanoate (CID 155730674) is methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(1-methylbenzotriazol-5-yl)propanoate.
What is the SMILES notation for methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(1-methylbenzotriazol-5-yl)propanoate?
The canonical SMILES for methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(1-methylbenzotriazol-5-yl)propanoate is CC[C@@H]1CN(Cc2cc(C(c3ccc4c(c3)nnn4C)C(C)(C)C(=O)OC)ccc2C)Cc2cc3ncccc3cc2O1.
What is the InChIKey of methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(1-methylbenzotriazol-5-yl)propanoate?
The InChIKey is MZITXVJYQDVNCC-TUDONDPESA-N. The full InChI is InChI=1S/C35H39N5O3/c1-7-28-21-40(20-27-17-29-23(9-8-14-36-29)18-32(27)43-28)19-26-15-24(11-10-22(26)2)33(35(3,4)34(41)42-6)25-12-13-31-30(16-25)37-38-39(31)5/h8-18,28,33H,7,19-21H2,1-6H3/t28-,33?/m1/s1.
What are the key properties of methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(1-methylbenzotriazol-5-yl)propanoate?
methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(1-methylbenzotriazol-5-yl)propanoate has a molecular weight of 577.73 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(1-methylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 155730674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).