(3R)-3-[(2S,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one

C25H28N2O7 — CID 57408557

IUPAC(3R)-3-[(2S,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one
SMILESCOc1ccc(N2C(=O)[C@@](O)([C@@]3(OC)C(=O)N(C)c4ccccc43)[C@@H]2[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C25H28N2O7/c1-23(2)33-14-19(34-23)20-24(30,21(28)27(20)15-10-12-16(31-4)13-11-15)25(32-5)17-8-6-7-9-18(17)26(3)22(25)29/h6-13,19-20,30H,14H2,1-5H3/t19-,20+,24-,25+/m1/s1
InChIKeyWGZKRZCYENBIDD-GRADPPADSA-N
MW468.51 g/mol
LogP1.81
Rot. Bonds5

About (3R)-3-[(2S,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one

(3R)-3-[(2S,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one (PubChem CID 57408557) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is (3R)-3-[(2S,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one.

Molecular Properties

Compound Name(3R)-3-[(2S,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one
PubChem CID57408557
Molecular FormulaC25H28N2O7
Molecular Weight468.51 g/mol
Exact Mass468.19
IUPAC Name(3R)-3-[(2S,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one
SMILESCOc1ccc(N2C(=O)[C@@](O)([C@@]3(OC)C(=O)N(C)c4ccccc43)[C@@H]2[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C25H28N2O7/c1-23(2)33-14-19(34-23)20-24(30,21(28)27(20)15-10-12-16(31-4)13-11-15)25(32-5)17-8-6-7-9-18(17)26(3)22(25)29/h6-13,19-20,30H,14H2,1-5H3/t19-,20+,24-,25+/m1/s1
InChIKeyWGZKRZCYENBIDD-GRADPPADSA-N
XLogP1.81
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[(2S,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one with MolForge

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Related Compounds

(3R)-3-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one
CID 57408558
(3R,4S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one
CID 100929843
(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione
CID 10402014
(1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one
CID 11370986
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-fluoro-1-(4-methoxyphenyl)-2H-azet-4-ol
CID 10469769
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-(2,2,5,5-tetramethyl-1,2,5-azadisilolidin-1-yl)azetidin-2-one
CID 15666421
(3E,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(4-methoxyphenyl)-3-(1-phenylprop-2-ynylidene)azetidin-2-one
CID 177464762
[(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] 2-[4-[[4-[[1-[2-[(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxycarbonylphenyl]triazol-4-yl]methoxymethyl]phenyl]methoxymethyl]triazol-1-yl]benzoate
CID 71490452
(3S)-3-hydroxy-3-[(2R)-6-methoxy-3-oxo-1,2-dihydroinden-2-yl]-1-methylindol-2-one
CID 695696
(4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one
CID 44596536
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)sulfonyl-2H-quinoline-3-carbaldehyde
CID 101263515
(2R,6S)-2-[(4-methoxyphenoxy)methyl]-1',4-dimethylspiro[2,5-dihydropyran-6,3'-indole]-2'-one
CID 73440849

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one?
The IUPAC name of (3R)-3-[(2S,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one (CID 57408557) is (3R)-3-[(2S,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one.
What is the SMILES notation for (3R)-3-[(2S,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one?
The canonical SMILES for (3R)-3-[(2S,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one is COc1ccc(N2C(=O)[C@@](O)([C@@]3(OC)C(=O)N(C)c4ccccc43)[C@@H]2[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of (3R)-3-[(2S,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one?
The InChIKey is WGZKRZCYENBIDD-GRADPPADSA-N. The full InChI is InChI=1S/C25H28N2O7/c1-23(2)33-14-19(34-23)20-24(30,21(28)27(20)15-10-12-16(31-4)13-11-15)25(32-5)17-8-6-7-9-18(17)26(3)22(25)29/h6-13,19-20,30H,14H2,1-5H3/t19-,20+,24-,25+/m1/s1.
What are the key properties of (3R)-3-[(2S,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one?
(3R)-3-[(2S,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one has a molecular weight of 468.51 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2S,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one is sourced from PubChem (CID 57408557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).