dimethyl 1-[(1R)-1-[benzyl-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C27H29NO9 — CID 46835081

IUPACdimethyl 1-[(1R)-1-[benzyl-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESC=CC[C@@H](N(Cc1ccccc1)/C(=C\C(=O)OC)C(=O)OC)C12C=CC(O1)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C27H29NO9/c1-6-10-20(27-14-13-19(37-27)22(25(31)35-4)23(27)26(32)36-5)28(16-17-11-8-7-9-12-17)18(24(30)34-3)15-21(29)33-2/h6-9,11-15,19-20H,1,10,16H2,2-5H3/b18-15-/t19?,20-,27?/m1/s1
InChIKeyWFTVBZCBLJNXBF-FCOAUXJESA-N
MW511.53 g/mol
LogP2.01
Rot. Bonds11

About dimethyl 1-[(1R)-1-[benzyl-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl 1-[(1R)-1-[benzyl-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 46835081) has the molecular formula C27H29NO9 and a molecular weight of 511.53 g/mol. Its IUPAC name is dimethyl 1-[(1R)-1-[benzyl-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(1R)-1-[benzyl-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID46835081
Molecular FormulaC27H29NO9
Molecular Weight511.53 g/mol
Exact Mass511.18
IUPAC Namedimethyl 1-[(1R)-1-[benzyl-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESC=CC[C@@H](N(Cc1ccccc1)/C(=C\C(=O)OC)C(=O)OC)C12C=CC(O1)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C27H29NO9/c1-6-10-20(27-14-13-19(37-27)22(25(31)35-4)23(27)26(32)36-5)28(16-17-11-8-7-9-12-17)18(24(30)34-3)15-21(29)33-2/h6-9,11-15,19-20H,1,10,16H2,2-5H3/b18-15-/t19?,20-,27?/m1/s1
InChIKeyWFTVBZCBLJNXBF-FCOAUXJESA-N
XLogP2.01
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl 1-[(1R)-1-[benzyl-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(1R)-1-[benzyl-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[(1R)-1-[benzyl-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 46835081) is dimethyl 1-[(1R)-1-[benzyl-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(1R)-1-[benzyl-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[(1R)-1-[benzyl-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is C=CC[C@@H](N(Cc1ccccc1)/C(=C\C(=O)OC)C(=O)OC)C12C=CC(O1)C(C(=O)OC)=C2C(=O)OC.
What is the InChIKey of dimethyl 1-[(1R)-1-[benzyl-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is WFTVBZCBLJNXBF-FCOAUXJESA-N. The full InChI is InChI=1S/C27H29NO9/c1-6-10-20(27-14-13-19(37-27)22(25(31)35-4)23(27)26(32)36-5)28(16-17-11-8-7-9-12-17)18(24(30)34-3)15-21(29)33-2/h6-9,11-15,19-20H,1,10,16H2,2-5H3/b18-15-/t19?,20-,27?/m1/s1.
What are the key properties of dimethyl 1-[(1R)-1-[benzyl-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 1-[(1R)-1-[benzyl-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 511.53 g/mol, XLogP of 2.01, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(1R)-1-[benzyl-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 46835081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).