(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethylidene)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid

C24H24N2O7 — CID 57233301

IUPAC(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethylidene)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOc1ccc(CN2C(=O)[C@@H]3[C@H]2C(=CC(=O)OCc2ccccc2)CN3C(=O)O)cc1OC
InChIInChI=1S/C24H24N2O7/c1-31-18-9-8-16(10-19(18)32-2)12-25-21-17(13-26(24(29)30)22(21)23(25)28)11-20(27)33-14-15-6-4-3-5-7-15/h3-11,21-22H,12-14H2,1-2H3,(H,29,30)/t21-,22+/m1/s1
InChIKeyAGTJHPHQILACJP-YADHBBJMSA-N
MW452.46 g/mol
LogP2.45
Rot. Bonds7

About (1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethylidene)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid

(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethylidene)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 57233301) has the molecular formula C24H24N2O7 and a molecular weight of 452.46 g/mol. Its IUPAC name is (1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethylidene)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethylidene)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID57233301
Molecular FormulaC24H24N2O7
Molecular Weight452.46 g/mol
Exact Mass452.16
IUPAC Name(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethylidene)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOc1ccc(CN2C(=O)[C@@H]3[C@H]2C(=CC(=O)OCc2ccccc2)CN3C(=O)O)cc1OC
InChIInChI=1S/C24H24N2O7/c1-31-18-9-8-16(10-19(18)32-2)12-25-21-17(13-26(24(29)30)22(21)23(25)28)11-20(27)33-14-15-6-4-3-5-7-15/h3-11,21-22H,12-14H2,1-2H3,(H,29,30)/t21-,22+/m1/s1
InChIKeyAGTJHPHQILACJP-YADHBBJMSA-N
XLogP2.45
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1S,4E,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethylidene)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67769500
benzyl (2E)-2-[(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-2-phenylmethoxycarbonyloxy-2,6-diazabicyclo[3.2.0]heptan-4-ylidene]acetate
CID 67798603
benzyl (1S,4Z,5R)-6-[tert-butyl(dimethyl)silyl]-4-(2-methoxy-2-oxoethylidene)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 70018383
benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 13154144
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
(3R,4R)-3-amino-1-[(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)azetidin-2-one
CID 124503237
3-amino-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]azetidin-2-one
CID 102536846
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334
(4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 163648230
3-[(3,4-dimethoxyphenyl)methyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidin-4-one
CID 3769250
(3S,4R)-3-amino-1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)azetidin-2-one
CID 124503191
(3R,4R)-3-amino-1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)azetidin-2-one
CID 124503193

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethylidene)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethylidene)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid (CID 57233301) is (1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethylidene)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethylidene)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethylidene)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid is COc1ccc(CN2C(=O)[C@@H]3[C@H]2C(=CC(=O)OCc2ccccc2)CN3C(=O)O)cc1OC.
What is the InChIKey of (1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethylidene)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is AGTJHPHQILACJP-YADHBBJMSA-N. The full InChI is InChI=1S/C24H24N2O7/c1-31-18-9-8-16(10-19(18)32-2)12-25-21-17(13-26(24(29)30)22(21)23(25)28)11-20(27)33-14-15-6-4-3-5-7-15/h3-11,21-22H,12-14H2,1-2H3,(H,29,30)/t21-,22+/m1/s1.
What are the key properties of (1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethylidene)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
(1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethylidene)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 452.46 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-7-oxo-4-(2-oxo-2-phenylmethoxyethylidene)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 57233301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).