4-[[[4-[[3-[3-[[3,5-dimethoxy-4-[[(4-oxoazetidin-2-yl)methylamino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]methyl]azetidin-2-one

C42H50N4O8 — CID 134240621

IUPAC4-[[[4-[[3-[3-[[3,5-dimethoxy-4-[[(4-oxoazetidin-2-yl)methylamino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]methyl]azetidin-2-one
SMILESCOc1cc(OCc2cccc(-c3cccc(COc4cc(OC)c(CNCC5CC(=O)N5)c(OC)c4)c3C)c2C)cc(OC)c1CNCC1CC(=O)N1
InChIInChI=1S/C42H50N4O8/c1-25-27(23-53-31-15-37(49-3)35(38(16-31)50-4)21-43-19-29-13-41(47)45-29)9-7-11-33(25)34-12-8-10-28(26(34)2)24-54-32-17-39(51-5)36(40(18-32)52-6)22-44-20-30-14-42(48)46-30/h7-12,15-18,29-30,43-44H,13-14,19-24H2,1-6H3,(H,45,47)(H,46,48)
InChIKeyZRCLAVXETWJIPS-UHFFFAOYSA-N
MW738.88 g/mol
LogP5.12
Rot. Bonds19

About 4-[[[4-[[3-[3-[[3,5-dimethoxy-4-[[(4-oxoazetidin-2-yl)methylamino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]methyl]azetidin-2-one

4-[[[4-[[3-[3-[[3,5-dimethoxy-4-[[(4-oxoazetidin-2-yl)methylamino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]methyl]azetidin-2-one (PubChem CID 134240621) has the molecular formula C42H50N4O8 and a molecular weight of 738.88 g/mol. Its IUPAC name is 4-[[[4-[[3-[3-[[3,5-dimethoxy-4-[[(4-oxoazetidin-2-yl)methylamino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]methyl]azetidin-2-one.

Molecular Properties

Compound Name4-[[[4-[[3-[3-[[3,5-dimethoxy-4-[[(4-oxoazetidin-2-yl)methylamino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]methyl]azetidin-2-one
PubChem CID134240621
Molecular FormulaC42H50N4O8
Molecular Weight738.88 g/mol
Exact Mass738.36
IUPAC Name4-[[[4-[[3-[3-[[3,5-dimethoxy-4-[[(4-oxoazetidin-2-yl)methylamino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]methyl]azetidin-2-one
SMILESCOc1cc(OCc2cccc(-c3cccc(COc4cc(OC)c(CNCC5CC(=O)N5)c(OC)c4)c3C)c2C)cc(OC)c1CNCC1CC(=O)N1
InChIInChI=1S/C42H50N4O8/c1-25-27(23-53-31-15-37(49-3)35(38(16-31)50-4)21-43-19-29-13-41(47)45-29)9-7-11-33(25)34-12-8-10-28(26(34)2)24-54-32-17-39(51-5)36(40(18-32)52-6)22-44-20-30-14-42(48)46-30/h7-12,15-18,29-30,43-44H,13-14,19-24H2,1-6H3,(H,45,47)(H,46,48)
InChIKeyZRCLAVXETWJIPS-UHFFFAOYSA-N
XLogP5.12
TPSA137.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.88
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[[[4-[[3-[3-[[3,5-dimethoxy-4-[[(4-oxoazetidin-2-yl)methylamino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]methyl]azetidin-2-one with MolForge

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Related Compounds

N-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 130316749
trans-(1S,2S)-2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]cyclopentan-1-ol
CID 121452770
(2S)-1-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 121452790
1-[[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]methyl]cyclohexan-1-ol
CID 121452789
7-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-N-hydroxyheptanamide
CID 163322236
5-[[(2-fluoro-6-methoxyphenyl)methylamino]methyl]pyrrolidin-2-one
CID 171489768
2-[[2,6-dimethoxy-4-[[2-methyl-3-[3-(2-morpholin-4-ylethoxy)phenyl]phenyl]methoxy]phenyl]methylamino]ethanol
CID 121460134
N-[[4-[[3-(3-ethoxyphenyl)-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methyl]-2-methyl-1-(4-methylpiperazin-2-yl)propan-2-amine
CID 121452791
(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 142459820
(5R)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one
CID 155288644
3-[[[4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]methyl]cyclopentan-1-one
CID 158773052
5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 142460116

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[[3-[3-[[3,5-dimethoxy-4-[[(4-oxoazetidin-2-yl)methylamino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]methyl]azetidin-2-one?
The IUPAC name of 4-[[[4-[[3-[3-[[3,5-dimethoxy-4-[[(4-oxoazetidin-2-yl)methylamino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]methyl]azetidin-2-one (CID 134240621) is 4-[[[4-[[3-[3-[[3,5-dimethoxy-4-[[(4-oxoazetidin-2-yl)methylamino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]methyl]azetidin-2-one.
What is the SMILES notation for 4-[[[4-[[3-[3-[[3,5-dimethoxy-4-[[(4-oxoazetidin-2-yl)methylamino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]methyl]azetidin-2-one?
The canonical SMILES for 4-[[[4-[[3-[3-[[3,5-dimethoxy-4-[[(4-oxoazetidin-2-yl)methylamino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]methyl]azetidin-2-one is COc1cc(OCc2cccc(-c3cccc(COc4cc(OC)c(CNCC5CC(=O)N5)c(OC)c4)c3C)c2C)cc(OC)c1CNCC1CC(=O)N1.
What is the InChIKey of 4-[[[4-[[3-[3-[[3,5-dimethoxy-4-[[(4-oxoazetidin-2-yl)methylamino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]methyl]azetidin-2-one?
The InChIKey is ZRCLAVXETWJIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N4O8/c1-25-27(23-53-31-15-37(49-3)35(38(16-31)50-4)21-43-19-29-13-41(47)45-29)9-7-11-33(25)34-12-8-10-28(26(34)2)24-54-32-17-39(51-5)36(40(18-32)52-6)22-44-20-30-14-42(48)46-30/h7-12,15-18,29-30,43-44H,13-14,19-24H2,1-6H3,(H,45,47)(H,46,48).
What are the key properties of 4-[[[4-[[3-[3-[[3,5-dimethoxy-4-[[(4-oxoazetidin-2-yl)methylamino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]methyl]azetidin-2-one?
4-[[[4-[[3-[3-[[3,5-dimethoxy-4-[[(4-oxoazetidin-2-yl)methylamino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]methyl]azetidin-2-one has a molecular weight of 738.88 g/mol, XLogP of 5.12, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[[3-[3-[[3,5-dimethoxy-4-[[(4-oxoazetidin-2-yl)methylamino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2,6-dimethoxyphenyl]methylamino]methyl]azetidin-2-one is sourced from PubChem (CID 134240621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).