methyl (3S,3aR,9bS)-8-bromo-3-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-1-methyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate

C30H29BrN2O6 — CID 135023359

IUPACmethyl (3S,3aR,9bS)-8-bromo-3-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-1-methyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12COc3ccc(Br)cc3[C@@H]1N(C)C[C@H]2[C@H]1[C@H](Oc2ccccc2)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C30H29BrN2O6/c1-32-16-23(30(29(35)37-3)17-38-24-14-9-18(31)15-22(24)27(30)32)25-26(39-21-7-5-4-6-8-21)28(34)33(25)19-10-12-20(36-2)13-11-19/h4-15,23,25-27H,16-17H2,1-3H3/t23-,25-,26-,27-,30+/m0/s1
InChIKeyXNJMJADYCOHFBF-UYSRJVSASA-N
MW593.47 g/mol
LogP4.48
Rot. Bonds6

About methyl (3S,3aR,9bS)-8-bromo-3-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-1-methyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate

methyl (3S,3aR,9bS)-8-bromo-3-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-1-methyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate (PubChem CID 135023359) has the molecular formula C30H29BrN2O6 and a molecular weight of 593.47 g/mol. Its IUPAC name is methyl (3S,3aR,9bS)-8-bromo-3-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-1-methyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aR,9bS)-8-bromo-3-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-1-methyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate
PubChem CID135023359
Molecular FormulaC30H29BrN2O6
Molecular Weight593.47 g/mol
Exact Mass592.12
IUPAC Namemethyl (3S,3aR,9bS)-8-bromo-3-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-1-methyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12COc3ccc(Br)cc3[C@@H]1N(C)C[C@H]2[C@H]1[C@H](Oc2ccccc2)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C30H29BrN2O6/c1-32-16-23(30(29(35)37-3)17-38-24-14-9-18(31)15-22(24)27(30)32)25-26(39-21-7-5-4-6-8-21)28(34)33(25)19-10-12-20(36-2)13-11-19/h4-15,23,25-27H,16-17H2,1-3H3/t23-,25-,26-,27-,30+/m0/s1
InChIKeyXNJMJADYCOHFBF-UYSRJVSASA-N
XLogP4.48
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.47
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (3S,3aR,9bS)-8-bromo-3-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-1-methyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate 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

methyl (1S,10R,11S)-4-bromo-11-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-10-carboxylate
CID 135023363
methyl (3S,3aS,9bR)-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate
CID 101459715
(3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione
CID 10389432
methyl (13S,14S,17R)-14-(4-methoxyphenyl)-16-methyl-11-oxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-13-carboxylate
CID 139078567
1-[(2R,3S)-1-(4-methoxyphenyl)-2-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-4-oxoazetidin-3-yl]pyrrole-2,5-dione
CID 10347209
(3R,4S)-4-[(1S)-1-hydroxy-3-oxobutyl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 139089949
N-tert-butyl-2-hydroxy-2-[1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]acetamide
CID 102220426
methyl (2S,7R,9S,10S,12R)-12-hydroxy-10-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-11-oxa-3-azahexacyclo[11.7.1.02,9.02,12.03,7.017,21]henicosa-1(20),13,15,17(21),18-pentaene-9-carboxylate
CID 71661683
(1R,4R)-2-(4-methoxyphenyl)-1-phenyl-7-oxa-2-azaspiro[3.4]octan-3-one
CID 101180542
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 135013406
(3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 127025522

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aR,9bS)-8-bromo-3-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-1-methyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate?
The IUPAC name of methyl (3S,3aR,9bS)-8-bromo-3-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-1-methyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate (CID 135023359) is methyl (3S,3aR,9bS)-8-bromo-3-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-1-methyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl (3S,3aR,9bS)-8-bromo-3-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-1-methyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate?
The canonical SMILES for methyl (3S,3aR,9bS)-8-bromo-3-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-1-methyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate is COC(=O)[C@@]12COc3ccc(Br)cc3[C@@H]1N(C)C[C@H]2[C@H]1[C@H](Oc2ccccc2)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of methyl (3S,3aR,9bS)-8-bromo-3-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-1-methyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate?
The InChIKey is XNJMJADYCOHFBF-UYSRJVSASA-N. The full InChI is InChI=1S/C30H29BrN2O6/c1-32-16-23(30(29(35)37-3)17-38-24-14-9-18(31)15-22(24)27(30)32)25-26(39-21-7-5-4-6-8-21)28(34)33(25)19-10-12-20(36-2)13-11-19/h4-15,23,25-27H,16-17H2,1-3H3/t23-,25-,26-,27-,30+/m0/s1.
What are the key properties of methyl (3S,3aR,9bS)-8-bromo-3-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-1-methyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate?
methyl (3S,3aR,9bS)-8-bromo-3-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-1-methyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate has a molecular weight of 593.47 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aR,9bS)-8-bromo-3-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-1-methyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate is sourced from PubChem (CID 135023359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).