methyl 2-[[6-[(E)-[4-[2-chloro-3-[5-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoate

C39H43ClN4O8 — CID 146301625

IUPACmethyl 2-[[6-[(E)-[4-[2-chloro-3-[5-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NCc1ccc(/C=C2\CCc3c2cccc3-c2cccc(-c3cc(C)c(CNC(CO)C(=O)OC)c(OC)n3)c2Cl)nc1OC
InChIInChI=1S/C39H43ClN4O8/c1-22-16-32(44-37(50-3)31(22)19-42-34(21-46)39(48)52-5)30-11-7-10-29(35(30)40)27-9-6-8-26-23(13-15-28(26)27)17-25-14-12-24(36(43-25)49-2)18-41-33(20-45)38(47)51-4/h6-12,14,16-17,33-34,41-42,45-46H,13,15,18-21H2,1-5H3/b23-17+
InChIKeyMRNWSNVHDHYUNV-HAVVHWLPSA-N
MW731.25 g/mol
LogP4.52
Rot. Bonds15

About methyl 2-[[6-[(E)-[4-[2-chloro-3-[5-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoate

methyl 2-[[6-[(E)-[4-[2-chloro-3-[5-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoate (PubChem CID 146301625) has the molecular formula C39H43ClN4O8 and a molecular weight of 731.25 g/mol. Its IUPAC name is methyl 2-[[6-[(E)-[4-[2-chloro-3-[5-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[6-[(E)-[4-[2-chloro-3-[5-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoate
PubChem CID146301625
Molecular FormulaC39H43ClN4O8
Molecular Weight731.25 g/mol
Exact Mass730.28
IUPAC Namemethyl 2-[[6-[(E)-[4-[2-chloro-3-[5-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NCc1ccc(/C=C2\CCc3c2cccc3-c2cccc(-c3cc(C)c(CNC(CO)C(=O)OC)c(OC)n3)c2Cl)nc1OC
InChIInChI=1S/C39H43ClN4O8/c1-22-16-32(44-37(50-3)31(22)19-42-34(21-46)39(48)52-5)30-11-7-10-29(35(30)40)27-9-6-8-26-23(13-15-28(26)27)17-25-14-12-24(36(43-25)49-2)18-41-33(20-45)38(47)51-4/h6-12,14,16-17,33-34,41-42,45-46H,13,15,18-21H2,1-5H3/b23-17+
InChIKeyMRNWSNVHDHYUNV-HAVVHWLPSA-N
XLogP4.52
TPSA161.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.25
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[[6-[(E)-[4-[2-chloro-3-[5-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoate 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

(2S)-2-[[4-[(E)-[4-[3-[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
CID 146301213
methyl 3-hydroxy-2-[[4-[(E)-[4-[(1E)-1-[[4-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-3-methoxyphenyl]methylidene]-2,3-dihydroinden-4-yl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]propanoate
CID 146301568
methyl (2R)-3-hydroxy-2-[[2-methoxy-4-[(E)-[4-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2,3-dihydroinden-1-ylidene]methyl]phenyl]methylamino]propanoate
CID 146295470
4-[2-chloro-6-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-4-methyl-3-pyridinyl]butan-1-ol
CID 160806245
3-hydroxy-2-[[2-methoxy-6-[2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid
CID 138606872
2-[[6-[2-chloro-3-[2-chloro-3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropan-1-ol
CID 146207062
N-[[6-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-2-methoxy-3-pyridinyl]methyl]-3-methylcyclobutan-1-amine
CID 170086656
3-hydroxy-2-[(2-methoxy-6-methyl-3-pyridinyl)methylamino]propanoic acid
CID 145435857
1-[4-[[6-[3-[3-[5-[(4-acetylpiperazin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 146207008
(2S)-2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-hydroxypropanoic acid
CID 166516711
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206915
(5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206736

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[(E)-[4-[2-chloro-3-[5-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[6-[(E)-[4-[2-chloro-3-[5-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoate (CID 146301625) is methyl 2-[[6-[(E)-[4-[2-chloro-3-[5-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[6-[(E)-[4-[2-chloro-3-[5-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[6-[(E)-[4-[2-chloro-3-[5-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoate is COC(=O)C(CO)NCc1ccc(/C=C2\CCc3c2cccc3-c2cccc(-c3cc(C)c(CNC(CO)C(=O)OC)c(OC)n3)c2Cl)nc1OC.
What is the InChIKey of methyl 2-[[6-[(E)-[4-[2-chloro-3-[5-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoate?
The InChIKey is MRNWSNVHDHYUNV-HAVVHWLPSA-N. The full InChI is InChI=1S/C39H43ClN4O8/c1-22-16-32(44-37(50-3)31(22)19-42-34(21-46)39(48)52-5)30-11-7-10-29(35(30)40)27-9-6-8-26-23(13-15-28(26)27)17-25-14-12-24(36(43-25)49-2)18-41-33(20-45)38(47)51-4/h6-12,14,16-17,33-34,41-42,45-46H,13,15,18-21H2,1-5H3/b23-17+.
What are the key properties of methyl 2-[[6-[(E)-[4-[2-chloro-3-[5-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoate?
methyl 2-[[6-[(E)-[4-[2-chloro-3-[5-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoate has a molecular weight of 731.25 g/mol, XLogP of 4.52, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[(E)-[4-[2-chloro-3-[5-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoate is sourced from PubChem (CID 146301625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).