methyl (2S)-2-[[8-[3-[3-[(Z)-2-fluoro-2-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]-5-hydroxy-2-methylpentanoate

C44H50FN5O5 — CID 146301535

IUPACmethyl (2S)-2-[[8-[3-[3-[(Z)-2-fluoro-2-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]-5-hydroxy-2-methylpentanoate
SMILESCOC(=O)[C@](C)(CCCO)NCc1cnc2c(Nc3cccc(-c4cccc(/C=C(\F)c5ccc(CN6CC(C)(O)C6)c(OC)c5)c4C)c3C)nccc2c1
InChIInChI=1S/C44H50FN5O5/c1-28-31(21-37(45)32-14-15-34(39(22-32)54-5)25-50-26-43(3,53)27-50)10-7-11-35(28)36-12-8-13-38(29(36)2)49-41-40-33(16-18-46-41)20-30(23-47-40)24-48-44(4,17-9-19-51)42(52)55-6/h7-8,10-16,18,20-23,48,51,53H,9,17,19,24-27H2,1-6H3,(H,46,49)/b37-21-/t44-/m0/s1
InChIKeyWEFFJKGPWWNLDY-DHIZEIGUSA-N
MW747.91 g/mol
LogP7.49
Rot. Bonds15

About methyl (2S)-2-[[8-[3-[3-[(Z)-2-fluoro-2-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]-5-hydroxy-2-methylpentanoate

methyl (2S)-2-[[8-[3-[3-[(Z)-2-fluoro-2-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]-5-hydroxy-2-methylpentanoate (PubChem CID 146301535) has the molecular formula C44H50FN5O5 and a molecular weight of 747.91 g/mol. Its IUPAC name is methyl (2S)-2-[[8-[3-[3-[(Z)-2-fluoro-2-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]-5-hydroxy-2-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[8-[3-[3-[(Z)-2-fluoro-2-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]-5-hydroxy-2-methylpentanoate
PubChem CID146301535
Molecular FormulaC44H50FN5O5
Molecular Weight747.91 g/mol
Exact Mass747.38
IUPAC Namemethyl (2S)-2-[[8-[3-[3-[(Z)-2-fluoro-2-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]-5-hydroxy-2-methylpentanoate
SMILESCOC(=O)[C@](C)(CCCO)NCc1cnc2c(Nc3cccc(-c4cccc(/C=C(\F)c5ccc(CN6CC(C)(O)C6)c(OC)c5)c4C)c3C)nccc2c1
InChIInChI=1S/C44H50FN5O5/c1-28-31(21-37(45)32-14-15-34(39(22-32)54-5)25-50-26-43(3,53)27-50)10-7-11-35(28)36-12-8-13-38(29(36)2)49-41-40-33(16-18-46-41)20-30(23-47-40)24-48-44(4,17-9-19-51)42(52)55-6/h7-8,10-16,18,20-23,48,51,53H,9,17,19,24-27H2,1-6H3,(H,46,49)/b37-21-/t44-/m0/s1
InChIKeyWEFFJKGPWWNLDY-DHIZEIGUSA-N
XLogP7.49
TPSA129.07 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.91
LogP ≤ 57.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[8-[3-[3-[(Z)-2-fluoro-2-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]-5-hydroxy-2-methylpentanoate 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

N-[3-[3-[(Z)-2-fluoro-2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-3-(piperidin-1-ylmethyl)-1,7-naphthyridin-8-amine
CID 146301222
[4-[(Z)-1-fluoro-2-[2-methyl-3-[2-methyl-3-[[3-(oxathiazepan-3-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]ethenyl]-2-methoxyphenyl]methanol
CID 146301635
4-chloro-N-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
CID 146301212
2-[[8-[3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]acetic acid
CID 139573258
propan-2-yl 2-[[4-[(Z)-1-fluoro-2-[3-[3-[[5-[[[(2R)-3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoate
CID 146301097
(3S)-1-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methyl]-3-methylpyrrolidin-3-ol
CID 135148331
(2S)-1-[[4-[(Z)-2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 146301101
8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridine-3-carbaldehyde
CID 135165280
3-(ethylaminomethyl)-N-(2-methyl-3-phenylphenyl)-1,7-naphthyridin-8-amine
CID 146304542
4-chloro-N-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
CID 146301203
(3R)-1-[[4-[(Z)-1-fluoro-2-[2-methyl-3-(2-methylphenyl)phenyl]ethenyl]-2-methoxyphenyl]methyl]pyrrolidin-3-ol
CID 175877819
methyl 2-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methylamino]acetate;methyl 2-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]acetate;4-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine
CID 159638106

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[8-[3-[3-[(Z)-2-fluoro-2-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]-5-hydroxy-2-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[8-[3-[3-[(Z)-2-fluoro-2-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]-5-hydroxy-2-methylpentanoate (CID 146301535) is methyl (2S)-2-[[8-[3-[3-[(Z)-2-fluoro-2-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]-5-hydroxy-2-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[8-[3-[3-[(Z)-2-fluoro-2-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]-5-hydroxy-2-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[8-[3-[3-[(Z)-2-fluoro-2-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]-5-hydroxy-2-methylpentanoate is COC(=O)[C@](C)(CCCO)NCc1cnc2c(Nc3cccc(-c4cccc(/C=C(\F)c5ccc(CN6CC(C)(O)C6)c(OC)c5)c4C)c3C)nccc2c1.
What is the InChIKey of methyl (2S)-2-[[8-[3-[3-[(Z)-2-fluoro-2-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]-5-hydroxy-2-methylpentanoate?
The InChIKey is WEFFJKGPWWNLDY-DHIZEIGUSA-N. The full InChI is InChI=1S/C44H50FN5O5/c1-28-31(21-37(45)32-14-15-34(39(22-32)54-5)25-50-26-43(3,53)27-50)10-7-11-35(28)36-12-8-13-38(29(36)2)49-41-40-33(16-18-46-41)20-30(23-47-40)24-48-44(4,17-9-19-51)42(52)55-6/h7-8,10-16,18,20-23,48,51,53H,9,17,19,24-27H2,1-6H3,(H,46,49)/b37-21-/t44-/m0/s1.
What are the key properties of methyl (2S)-2-[[8-[3-[3-[(Z)-2-fluoro-2-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]-5-hydroxy-2-methylpentanoate?
methyl (2S)-2-[[8-[3-[3-[(Z)-2-fluoro-2-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]-5-hydroxy-2-methylpentanoate has a molecular weight of 747.91 g/mol, XLogP of 7.49, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[8-[3-[3-[(Z)-2-fluoro-2-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]-5-hydroxy-2-methylpentanoate is sourced from PubChem (CID 146301535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).