(5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[3-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C37H39Cl2N5O5 — CID 146297304

IUPAC(5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[3-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC(O)C4)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C37H39Cl2N5O5/c1-47-35-21(16-40-17-23-10-14-33(46)41-23)9-12-31(42-35)29-8-4-7-28(34(29)39)25-5-3-6-27-26(25)11-13-32(27)49-37-30(38)15-22(36(43-37)48-2)18-44-19-24(45)20-44/h3-9,12,15,23-24,32,40,45H,10-11,13-14,16-20H2,1-2H3,(H,41,46)/t23-,32-/m0/s1
InChIKeyXIISBTRJKKVMNC-UDNBHOFDSA-N
MW704.66 g/mol
LogP5.75
Rot. Bonds12

About (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[3-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[3-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 146297304) has the molecular formula C37H39Cl2N5O5 and a molecular weight of 704.66 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[3-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[3-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID146297304
Molecular FormulaC37H39Cl2N5O5
Molecular Weight704.66 g/mol
Exact Mass703.23
IUPAC Name(5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[3-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC(O)C4)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C37H39Cl2N5O5/c1-47-35-21(16-40-17-23-10-14-33(46)41-23)9-12-31(42-35)29-8-4-7-28(34(29)39)25-5-3-6-27-26(25)11-13-32(27)49-37-30(38)15-22(36(43-37)48-2)18-44-19-24(45)20-44/h3-9,12,15,23-24,32,40,45H,10-11,13-14,16-20H2,1-2H3,(H,41,46)/t23-,32-/m0/s1
InChIKeyXIISBTRJKKVMNC-UDNBHOFDSA-N
XLogP5.75
TPSA118.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.66
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[3-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one 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

(5S)-5-[[[4-[2-chloro-3-[(1S)-1-[[3-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one
CID 142459756
(2S,4R)-1-[[5-chloro-6-[[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid
CID 170135777
2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid
CID 146297435
1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 146297260
3-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.2.1]octane-1-carboxylic acid
CID 146297429
1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-hydroxypiperidine-3-carboxylic acid
CID 142459794
1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid
CID 146297350
(3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-N-[methyl-oxo-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanylidene]pyrrolidine-3-carboxamide
CID 146297518
1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-3-carboxamide
CID 160534286
(5S)-5-[[[6-[2-chloro-3-[(1S)-1-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-3-methylpyrazin-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170138745
2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]acetamide
CID 146297511
(5S)-5-[[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 142459714

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[3-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[3-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 146297304) is (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[3-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[3-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[3-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC(O)C4)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[3-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is XIISBTRJKKVMNC-UDNBHOFDSA-N. The full InChI is InChI=1S/C37H39Cl2N5O5/c1-47-35-21(16-40-17-23-10-14-33(46)41-23)9-12-31(42-35)29-8-4-7-28(34(29)39)25-5-3-6-27-26(25)11-13-32(27)49-37-30(38)15-22(36(43-37)48-2)18-44-19-24(45)20-44/h3-9,12,15,23-24,32,40,45H,10-11,13-14,16-20H2,1-2H3,(H,41,46)/t23-,32-/m0/s1.
What are the key properties of (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[3-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[3-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 704.66 g/mol, XLogP of 5.75, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[3-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 146297304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).