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

C36H37Cl2N5O5 — CID 174186974

IUPAC1-[[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
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNCC5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CCCC1C(=O)O
InChIInChI=1S/C36H37Cl2N5O5/c1-47-30-17-21(8-9-23(30)20-43-16-4-7-29(43)36(45)46)34-33(38)26(14-15-40-34)25-5-3-6-27(32(25)37)28-12-10-22(35(42-28)48-2)18-39-19-24-11-13-31(44)41-24/h3,5-6,8-10,12,14-15,17,24,29,39H,4,7,11,13,16,18-20H2,1-2H3,(H,41,44)(H,45,46)
InChIKeyMGUIYJIEZHJGNG-UHFFFAOYSA-N
MW690.63 g/mol
LogP6.22
Rot. Bonds12

About 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

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 (PubChem CID 174186974) has the molecular formula C36H37Cl2N5O5 and a molecular weight of 690.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID174186974
Molecular FormulaC36H37Cl2N5O5
Molecular Weight690.63 g/mol
Exact Mass689.22
IUPAC Name1-[[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
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNCC5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CCCC1C(=O)O
InChIInChI=1S/C36H37Cl2N5O5/c1-47-30-17-21(8-9-23(30)20-43-16-4-7-29(43)36(45)46)34-33(38)26(14-15-40-34)25-5-3-6-27(32(25)37)28-12-10-22(35(42-28)48-2)18-39-19-24-11-13-31(44)41-24/h3,5-6,8-10,12,14-15,17,24,29,39H,4,7,11,13,16,18-20H2,1-2H3,(H,41,44)(H,45,46)
InChIKeyMGUIYJIEZHJGNG-UHFFFAOYSA-N
XLogP6.22
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.63
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(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
(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
1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid
CID 174187235
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
(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
(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
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
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697340
propan-2-yl 1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylate
CID 174187188
8-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid
CID 174187180
(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697355

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNCC5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CCCC1C(=O)O.
What is the InChIKey of 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?
The InChIKey is MGUIYJIEZHJGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37Cl2N5O5/c1-47-30-17-21(8-9-23(30)20-43-16-4-7-29(43)36(45)46)34-33(38)26(14-15-40-34)25-5-3-6-27(32(25)37)28-12-10-22(35(42-28)48-2)18-39-19-24-11-13-31(44)41-24/h3,5-6,8-10,12,14-15,17,24,29,39H,4,7,11,13,16,18-20H2,1-2H3,(H,41,44)(H,45,46).
What are the key properties of 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?
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 has a molecular weight of 690.63 g/mol, XLogP of 6.22, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174186974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).