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

C46H47ClN6O4 — CID 142460116

IUPAC5-[[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
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@@H]3CCC(=O)N3)cc2Cl)cccc1-c1cccc(-c2ccc(CNC[C@@H]3CCC(=O)N3)cc2)c1C
InChIInChI=1S/C46H47ClN6O4/c1-29-35(5-3-7-40(29)41-8-4-6-39(30(41)2)34-11-9-31(10-12-34)21-50-25-37-13-15-45(54)52-37)28-57-44-19-43(56-27-33-17-32(20-48)22-49-23-33)36(18-42(44)47)24-51-26-38-14-16-46(55)53-38/h3-12,17-19,22-23,37-38,50-51H,13-16,21,24-28H2,1-2H3,(H,52,54)(H,53,55)/t37-,38-/m0/s1
InChIKeyNFPCNTROUASADM-UWXQCODUSA-N
MW783.37 g/mol
LogP7.45
Rot. Bonds16

About 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

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 (PubChem CID 142460116) has the molecular formula C46H47ClN6O4 and a molecular weight of 783.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID142460116
Molecular FormulaC46H47ClN6O4
Molecular Weight783.37 g/mol
Exact Mass782.33
IUPAC Name5-[[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
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@@H]3CCC(=O)N3)cc2Cl)cccc1-c1cccc(-c2ccc(CNC[C@@H]3CCC(=O)N3)cc2)c1C
InChIInChI=1S/C46H47ClN6O4/c1-29-35(5-3-7-40(29)41-8-4-6-39(30(41)2)34-11-9-31(10-12-34)21-50-25-37-13-15-45(54)52-37)28-57-44-19-43(56-27-33-17-32(20-48)22-49-23-33)36(18-42(44)47)24-51-26-38-14-16-46(55)53-38/h3-12,17-19,22-23,37-38,50-51H,13-16,21,24-28H2,1-2H3,(H,52,54)(H,53,55)/t37-,38-/m0/s1
InChIKeyNFPCNTROUASADM-UWXQCODUSA-N
XLogP7.45
TPSA137.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.37
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 166802978
5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[6-oxo-7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolizin-2-yl]phenyl]phenyl]methoxy]-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 166692562
5-[[[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile
CID 135361777
5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 134230985
5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-methyl-2,5-dioxo-1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-1,4-benzodiazepin-7-yl]phenyl]phenoxy]methyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 166692575
5-[[5-bromo-6-[[2-chloro-3-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile
CID 167160068
5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 167160174
5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 134240494
5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 138616608
(2S)-2-[[5-chloro-4-[[4-[2-chloro-5-methyl-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 156559693
(3S)-4-[[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]naphthalen-2-yl]methylamino]-3-hydroxybutanoic acid
CID 135361436
(2S)-3-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-2-hydroxypropanoic acid
CID 135361195

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@@H]3CCC(=O)N3)cc2Cl)cccc1-c1cccc(-c2ccc(CNC[C@@H]3CCC(=O)N3)cc2)c1C.
What is the InChIKey of 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?
The InChIKey is NFPCNTROUASADM-UWXQCODUSA-N. The full InChI is InChI=1S/C46H47ClN6O4/c1-29-35(5-3-7-40(29)41-8-4-6-39(30(41)2)34-11-9-31(10-12-34)21-50-25-37-13-15-45(54)52-37)28-57-44-19-43(56-27-33-17-32(20-48)22-49-23-33)36(18-42(44)47)24-51-26-38-14-16-46(55)53-38/h3-12,17-19,22-23,37-38,50-51H,13-16,21,24-28H2,1-2H3,(H,52,54)(H,53,55)/t37-,38-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 783.37 g/mol, XLogP of 7.45, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142460116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).