(4R)-4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

C36H38Cl2N6O4 — CID 170697656

IUPAC(4R)-4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC[C@@H]5CNC(=O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CNC(=O)C1
InChIInChI=1S/C36H38Cl2N6O4/c1-47-30-14-23(6-7-24(30)19-39-15-21-12-31(45)42-17-21)35-34(38)27(10-11-41-35)26-4-3-5-28(33(26)37)29-9-8-25(36(44-29)48-2)20-40-16-22-13-32(46)43-18-22/h3-11,14,21-22,39-40H,12-13,15-20H2,1-2H3,(H,42,45)(H,43,46)/t21-,22-/m1/s1
InChIKeyZTAOVFOGXWLDGT-FGZHOGPDSA-N
MW689.64 g/mol
LogP5.25
Rot. Bonds13

About (4R)-4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

(4R)-4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170697656) has the molecular formula C36H38Cl2N6O4 and a molecular weight of 689.64 g/mol. Its IUPAC name is (4R)-4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID170697656
Molecular FormulaC36H38Cl2N6O4
Molecular Weight689.64 g/mol
Exact Mass688.23
IUPAC Name(4R)-4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC[C@@H]5CNC(=O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CNC(=O)C1
InChIInChI=1S/C36H38Cl2N6O4/c1-47-30-14-23(6-7-24(30)19-39-15-21-12-31(45)42-17-21)35-34(38)27(10-11-41-35)26-4-3-5-28(33(26)37)29-9-8-25(36(44-29)48-2)20-40-16-22-13-32(46)43-18-22/h3-11,14,21-22,39-40H,12-13,15-20H2,1-2H3,(H,42,45)(H,43,46)/t21-,22-/m1/s1
InChIKeyZTAOVFOGXWLDGT-FGZHOGPDSA-N
XLogP5.25
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.64
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (4R)-4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-3-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 174186668
propan-2-yl 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]acetate
CID 170697559
(5S)-5-[[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697399
(3R)-1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 170696520
(3R)-1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 170697715
1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid
CID 174186974
(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[5-methoxy-6-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696422
1-[[4-[4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]propan-2-ol
CID 174186760
4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-methyl-2-oxopiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-1-methylpiperidin-2-one
CID 170696875
2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one
CID 170696661
1-[(3S)-3-[[4-[4-[3-[5-[[[(3R)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone
CID 170696313
1-[(3R)-3-[[4-[4-[3-[5-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone
CID 170697506

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (CID 170697656) is (4R)-4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC[C@@H]5CNC(=O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CNC(=O)C1.
What is the InChIKey of (4R)-4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is ZTAOVFOGXWLDGT-FGZHOGPDSA-N. The full InChI is InChI=1S/C36H38Cl2N6O4/c1-47-30-14-23(6-7-24(30)19-39-15-21-12-31(45)42-17-21)35-34(38)27(10-11-41-35)26-4-3-5-28(33(26)37)29-9-8-25(36(44-29)48-2)20-40-16-22-13-32(46)43-18-22/h3-11,14,21-22,39-40H,12-13,15-20H2,1-2H3,(H,42,45)(H,43,46)/t21-,22-/m1/s1.
What are the key properties of (4R)-4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
(4R)-4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 689.64 g/mol, XLogP of 5.25, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170697656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).