3-[3-[3-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-1-yl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]propanamide

C38H45ClN4O4 — CID 166981255

IUPAC3-[3-[3-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-1-yl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]propanamide
SMILESCC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1Cc2cc(C#CCC3CN(CCC(=O)N[C@H](C=O)C(C)(C)C)C3)ccc2C1=O
InChIInChI=1S/C38H45ClN4O4/c1-36(2,3)31(23-44)41-32(45)15-16-42-20-25(21-42)10-8-9-24-11-14-29-27(17-24)22-43(33(29)46)34-37(4,5)35(38(34,6)7)47-28-13-12-26(19-40)30(39)18-28/h11-14,17-18,23,25,31,34-35H,10,15-16,20-22H2,1-7H3,(H,41,45)/t31-,34?,35?/m1/s1
InChIKeyYMWCFEIQGMDOHJ-GNURCLOASA-N
MW657.26 g/mol
LogP5.84
Rot. Bonds9

About 3-[3-[3-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-1-yl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]propanamide

3-[3-[3-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-1-yl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]propanamide (PubChem CID 166981255) has the molecular formula C38H45ClN4O4 and a molecular weight of 657.26 g/mol. Its IUPAC name is 3-[3-[3-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-1-yl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound Name3-[3-[3-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-1-yl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]propanamide
PubChem CID166981255
Molecular FormulaC38H45ClN4O4
Molecular Weight657.26 g/mol
Exact Mass656.31
IUPAC Name3-[3-[3-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-1-yl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]propanamide
SMILESCC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1Cc2cc(C#CCC3CN(CCC(=O)N[C@H](C=O)C(C)(C)C)C3)ccc2C1=O
InChIInChI=1S/C38H45ClN4O4/c1-36(2,3)31(23-44)41-32(45)15-16-42-20-25(21-42)10-8-9-24-11-14-29-27(17-24)22-43(33(29)46)34-37(4,5)35(38(34,6)7)47-28-13-12-26(19-40)30(39)18-28/h11-14,17-18,23,25,31,34-35H,10,15-16,20-22H2,1-7H3,(H,41,45)/t31-,34?,35?/m1/s1
InChIKeyYMWCFEIQGMDOHJ-GNURCLOASA-N
XLogP5.84
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.26
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[3-[3-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-1-yl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]propanamide with MolForge

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Related Compounds

2-chloro-4-[3-(7-fluoro-3-oxo-6-propan-2-yl-1H-isoindol-2-yl)-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
CID 169022594
2-[(3R,5S)-1-[(2S)-2-[[2-[6-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]acetic acid
CID 175070970
(2S,4R)-1-[2-[[2-[6-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155212814
2-chloro-4-[2,2,4,4-tetramethyl-3-(5-oxo-2-prop-1-ynyl-7H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile
CID 155218643
2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[2-(3-methylcyclobutyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile
CID 155218973
2-chloro-4-[2,2,4,4-tetramethyl-3-(7-oxo-3-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile
CID 162438658
2-chloro-4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
CID 166935450
(2S)-2-[(2R)-2-[[2-[(1R)-1-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-1-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 176729490
2-chloro-4-[3-[6-[2-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
CID 162438571
(2S,4R)-1-[(2S)-2-[3-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]pent-4-ynoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 167418026
4-[3-[2-[2-[1-(azetidin-3-ylmethyl)piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile
CID 155219349
4-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]but-3-yn-2-yl 4-methylbenzenesulfonate
CID 167417682

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-1-yl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]propanamide?
The IUPAC name of 3-[3-[3-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-1-yl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]propanamide (CID 166981255) is 3-[3-[3-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-1-yl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for 3-[3-[3-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-1-yl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]propanamide?
The canonical SMILES for 3-[3-[3-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-1-yl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]propanamide is CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1Cc2cc(C#CCC3CN(CCC(=O)N[C@H](C=O)C(C)(C)C)C3)ccc2C1=O.
What is the InChIKey of 3-[3-[3-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-1-yl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]propanamide?
The InChIKey is YMWCFEIQGMDOHJ-GNURCLOASA-N. The full InChI is InChI=1S/C38H45ClN4O4/c1-36(2,3)31(23-44)41-32(45)15-16-42-20-25(21-42)10-8-9-24-11-14-29-27(17-24)22-43(33(29)46)34-37(4,5)35(38(34,6)7)47-28-13-12-26(19-40)30(39)18-28/h11-14,17-18,23,25,31,34-35H,10,15-16,20-22H2,1-7H3,(H,41,45)/t31-,34?,35?/m1/s1.
What are the key properties of 3-[3-[3-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-1-yl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]propanamide?
3-[3-[3-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-1-yl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]propanamide has a molecular weight of 657.26 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-1-yl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 166981255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).