methyl 2-(1-amino-3-methoxy-3-oxoprop-1-en-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate;methyl 2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate

C35H39N3O10 — CID 159753429

IUPACmethyl 2-(1-amino-3-methoxy-3-oxoprop-1-en-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate;methyl 2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate
SMILESCOC(=O)C(=CN)c1c(C(=O)OC)ccn1Cc1ccc(OC)cc1.COC(=O)Cc1c(C(=O)OC)ccn1Cc1ccc(OC)cc1
InChIInChI=1S/C18H20N2O5.C17H19NO5/c1-23-13-6-4-12(5-7-13)11-20-9-8-14(17(21)24-2)16(20)15(10-19)18(22)25-3;1-21-13-6-4-12(5-7-13)11-18-9-8-14(17(20)23-3)15(18)10-16(19)22-2/h4-10H,11,19H2,1-3H3;4-9H,10-11H2,1-3H3
InChIKeyNDYHJRCZTOUTMZ-UHFFFAOYSA-N
MW661.71 g/mol
LogP3.85
Rot. Bonds12

About methyl 2-(1-amino-3-methoxy-3-oxoprop-1-en-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate;methyl 2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate

methyl 2-(1-amino-3-methoxy-3-oxoprop-1-en-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate;methyl 2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate (PubChem CID 159753429) has the molecular formula C35H39N3O10 and a molecular weight of 661.71 g/mol. Its IUPAC name is methyl 2-(1-amino-3-methoxy-3-oxoprop-1-en-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate;methyl 2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-amino-3-methoxy-3-oxoprop-1-en-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate;methyl 2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate
PubChem CID159753429
Molecular FormulaC35H39N3O10
Molecular Weight661.71 g/mol
Exact Mass661.26
IUPAC Namemethyl 2-(1-amino-3-methoxy-3-oxoprop-1-en-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate;methyl 2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate
SMILESCOC(=O)C(=CN)c1c(C(=O)OC)ccn1Cc1ccc(OC)cc1.COC(=O)Cc1c(C(=O)OC)ccn1Cc1ccc(OC)cc1
InChIInChI=1S/C18H20N2O5.C17H19NO5/c1-23-13-6-4-12(5-7-13)11-20-9-8-14(17(21)24-2)16(20)15(10-19)18(22)25-3;1-21-13-6-4-12(5-7-13)11-18-9-8-14(17(20)23-3)15(18)10-16(19)22-2/h4-10H,11,19H2,1-3H3;4-9H,10-11H2,1-3H3
InChIKeyNDYHJRCZTOUTMZ-UHFFFAOYSA-N
XLogP3.85
TPSA159.54 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.71
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 2-(1-amino-3-methoxy-3-oxoprop-1-en-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate;methyl 2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(Z)-1-methoxy-1-oxobut-2-en-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate
CID 163606503
methyl 2-(2-ethoxyhexa-1,3,4-trien-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate
CID 89333309
methyl 2-formyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylate
CID 84618010
methyl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980671
methyl 2-[4-[(2S)-2-amino-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-oxopropyl]phenyl]acetate
CID 10885081
methyl 6-chloro-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylate
CID 171648200
1-[(4-methoxyphenyl)methyl]imidazole-4,5-dicarboxamide
CID 122517680
methyl 2-[4-(4-methoxyanilino)phenyl]acetate
CID 82535736
methyl 2-[2-(4-methoxyphenyl)acetyl]benzoate
CID 14946047
dimethyl 4-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4170111
methyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422677
4-hydroxy-1-[(4-methoxyphenyl)methyl]pyridin-2-one
CID 54736914

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-amino-3-methoxy-3-oxoprop-1-en-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate;methyl 2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate?
The IUPAC name of methyl 2-(1-amino-3-methoxy-3-oxoprop-1-en-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate;methyl 2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate (CID 159753429) is methyl 2-(1-amino-3-methoxy-3-oxoprop-1-en-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate;methyl 2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-(1-amino-3-methoxy-3-oxoprop-1-en-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate;methyl 2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-(1-amino-3-methoxy-3-oxoprop-1-en-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate;methyl 2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate is COC(=O)C(=CN)c1c(C(=O)OC)ccn1Cc1ccc(OC)cc1.COC(=O)Cc1c(C(=O)OC)ccn1Cc1ccc(OC)cc1.
What is the InChIKey of methyl 2-(1-amino-3-methoxy-3-oxoprop-1-en-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate;methyl 2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate?
The InChIKey is NDYHJRCZTOUTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5.C17H19NO5/c1-23-13-6-4-12(5-7-13)11-20-9-8-14(17(21)24-2)16(20)15(10-19)18(22)25-3;1-21-13-6-4-12(5-7-13)11-18-9-8-14(17(20)23-3)15(18)10-16(19)22-2/h4-10H,11,19H2,1-3H3;4-9H,10-11H2,1-3H3.
What are the key properties of methyl 2-(1-amino-3-methoxy-3-oxoprop-1-en-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate;methyl 2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate?
methyl 2-(1-amino-3-methoxy-3-oxoprop-1-en-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate;methyl 2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate has a molecular weight of 661.71 g/mol, XLogP of 3.85, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-amino-3-methoxy-3-oxoprop-1-en-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate;methyl 2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 159753429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).