(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

C37H38Cl2N4O4 — CID 142459756

IUPAC(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
SMILESCOc1nc(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)cc5)c4Cl)cccc32)c(Cl)cc1CN1CC(O)C1
InChIInChI=1S/C37H38Cl2N4O4/c1-46-36-24(19-43-20-26(44)21-43)16-32(38)37(42-36)47-33-14-13-29-28(5-3-6-30(29)33)31-7-2-4-27(35(31)39)23-10-8-22(9-11-23)17-40-18-25-12-15-34(45)41-25/h2-11,16,25-26,33,40,44H,12-15,17-21H2,1H3,(H,41,45)/t25-,33-/m0/s1
InChIKeyPGOYWFLMNIYSEH-JQJBXXCASA-N
MW673.64 g/mol
LogP6.34
Rot. Bonds11

About (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

(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 (PubChem CID 142459756) has the molecular formula C37H38Cl2N4O4 and a molecular weight of 673.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142459756
Molecular FormulaC37H38Cl2N4O4
Molecular Weight673.64 g/mol
Exact Mass672.23
IUPAC Name(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
SMILESCOc1nc(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)cc5)c4Cl)cccc32)c(Cl)cc1CN1CC(O)C1
InChIInChI=1S/C37H38Cl2N4O4/c1-46-36-24(19-43-20-26(44)21-43)16-32(38)37(42-36)47-33-14-13-29-28(5-3-6-30(29)33)31-7-2-4-27(35(31)39)23-10-8-22(9-11-23)17-40-18-25-12-15-34(45)41-25/h2-11,16,25-26,33,40,44H,12-15,17-21H2,1H3,(H,41,45)/t25-,33-/m0/s1
InChIKeyPGOYWFLMNIYSEH-JQJBXXCASA-N
XLogP6.34
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.64
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
2-[2-chloro-3-[(1R)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1,3-benzoxazole-7-carbonitrile
CID 170386946
2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]benzamide
CID 162355025
(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
5-[[[5-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 175223794
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-[[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
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
(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
3-[(1S)-1-[[3-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methoxy-N-[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]benzamide
CID 175608183
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1nc(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)cc5)c4Cl)cccc32)c(Cl)cc1CN1CC(O)C1.
What is the InChIKey of (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?
The InChIKey is PGOYWFLMNIYSEH-JQJBXXCASA-N. The full InChI is InChI=1S/C37H38Cl2N4O4/c1-46-36-24(19-43-20-26(44)21-43)16-32(38)37(42-36)47-33-14-13-29-28(5-3-6-30(29)33)31-7-2-4-27(35(31)39)23-10-8-22(9-11-23)17-40-18-25-12-15-34(45)41-25/h2-11,16,25-26,33,40,44H,12-15,17-21H2,1H3,(H,41,45)/t25-,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 673.64 g/mol, XLogP of 6.34, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142459756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).