methyl 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoate

C33H38N4O3 — CID 134588421

IUPACmethyl 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoate
SMILESCOC(=O)C(C)(C)C(c1ccc2c(c1)C(N1Cc3ccccc3OC(C)C1)CC2)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C33H38N4O3/c1-20-18-37(19-24-9-7-8-10-29(24)40-20)27-15-13-22-11-12-23(17-26(22)27)30(33(3,4)32(38)39-6)25-14-16-28-31(21(25)2)34-35-36(28)5/h7-12,14,16-17,20,27,30H,13,15,18-19H2,1-6H3
InChIKeyIOWQJMJRHHCTLO-UHFFFAOYSA-N
MW538.69 g/mol
LogP5.88
Rot. Bonds5

About methyl 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoate

methyl 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoate (PubChem CID 134588421) has the molecular formula C33H38N4O3 and a molecular weight of 538.69 g/mol. Its IUPAC name is methyl 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoate
PubChem CID134588421
Molecular FormulaC33H38N4O3
Molecular Weight538.69 g/mol
Exact Mass538.29
IUPAC Namemethyl 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoate
SMILESCOC(=O)C(C)(C)C(c1ccc2c(c1)C(N1Cc3ccccc3OC(C)C1)CC2)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C33H38N4O3/c1-20-18-37(19-24-9-7-8-10-29(24)40-20)27-15-13-22-11-12-23(17-26(22)27)30(33(3,4)32(38)39-6)25-14-16-28-31(21(25)2)34-35-36(28)5/h7-12,14,16-17,20,27,30H,13,15,18-19H2,1-6H3
InChIKeyIOWQJMJRHHCTLO-UHFFFAOYSA-N
XLogP5.88
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoate with MolForge

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Related Compounds

(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
CID 142376531
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid;formic acid
CID 175695522
methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate
CID 135124211
formyl 3-[3-[(2R)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate
CID 155071755
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
3-[4-chloro-3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135123522
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 123466868
(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 118170079
ethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate
CID 138592434
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoate?
The IUPAC name of methyl 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoate (CID 134588421) is methyl 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoate.
What is the SMILES notation for methyl 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoate?
The canonical SMILES for methyl 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoate is COC(=O)C(C)(C)C(c1ccc2c(c1)C(N1Cc3ccccc3OC(C)C1)CC2)c1ccc2c(nnn2C)c1C.
What is the InChIKey of methyl 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoate?
The InChIKey is IOWQJMJRHHCTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O3/c1-20-18-37(19-24-9-7-8-10-29(24)40-20)27-15-13-22-11-12-23(17-26(22)27)30(33(3,4)32(38)39-6)25-14-16-28-31(21(25)2)34-35-36(28)5/h7-12,14,16-17,20,27,30H,13,15,18-19H2,1-6H3.
What are the key properties of methyl 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoate?
methyl 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoate has a molecular weight of 538.69 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoate is sourced from PubChem (CID 134588421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).