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

C36H41N5O4 — CID 155730649

IUPAC3-(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
SMILESCC[C@@H]1CN(Cc2cc(C(c3ccc4c(nnn4C)c3C)C(C)(C)C(=O)O)ccc2C)Cc2cc3nccc(OC)c3cc2O1
InChIInChI=1S/C36H41N5O4/c1-8-26-20-41(19-25-16-29-28(17-32(25)45-26)31(44-7)13-14-37-29)18-24-15-23(10-9-21(24)2)33(36(4,5)35(42)43)27-11-12-30-34(22(27)3)38-39-40(30)6/h9-17,26,33H,8,18-20H2,1-7H3,(H,42,43)/t26-,33?/m1/s1
InChIKeyNGRNDGZESBDMRS-UOQVMRJOSA-N
MW607.76 g/mol
LogP6.56
Rot. Bonds8

About 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

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 (PubChem CID 155730649) has the molecular formula C36H41N5O4 and a molecular weight of 607.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID155730649
Molecular FormulaC36H41N5O4
Molecular Weight607.76 g/mol
Exact Mass607.32
IUPAC Name3-(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
SMILESCC[C@@H]1CN(Cc2cc(C(c3ccc4c(nnn4C)c3C)C(C)(C)C(=O)O)ccc2C)Cc2cc3nccc(OC)c3cc2O1
InChIInChI=1S/C36H41N5O4/c1-8-26-20-41(19-25-16-29-28(17-32(25)45-26)31(44-7)13-14-37-29)18-24-15-23(10-9-21(24)2)33(36(4,5)35(42)43)27-11-12-30-34(22(27)3)38-39-40(30)6/h9-17,26,33H,8,18-20H2,1-7H3,(H,42,43)/t26-,33?/m1/s1
InChIKeyNGRNDGZESBDMRS-UOQVMRJOSA-N
XLogP6.56
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.76
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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-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
(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
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
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
[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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1CN(Cc2cc(C(c3ccc4c(nnn4C)c3C)C(C)(C)C(=O)O)ccc2C)Cc2cc3nccc(OC)c3cc2O1.
What is the InChIKey of 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?
The InChIKey is NGRNDGZESBDMRS-UOQVMRJOSA-N. The full InChI is InChI=1S/C36H41N5O4/c1-8-26-20-41(19-25-16-29-28(17-32(25)45-26)31(44-7)13-14-37-29)18-24-15-23(10-9-21(24)2)33(36(4,5)35(42)43)27-11-12-30-34(22(27)3)38-39-40(30)6/h9-17,26,33H,8,18-20H2,1-7H3,(H,42,43)/t26-,33?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 607.76 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155730649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).