ethyl 3-[4-[2-(2-methyl-5-phenyl-2,3-dihydro-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]benzoate

C26H29N3O4 — CID 71045102

IUPACethyl 3-[4-[2-(2-methyl-5-phenyl-2,3-dihydro-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2CCN(C(=O)C(=O)C3C=C(c4ccccc4)NC3C)CC2)c1
InChIInChI=1S/C26H29N3O4/c1-3-33-26(32)20-10-7-11-21(16-20)28-12-14-29(15-13-28)25(31)24(30)22-17-23(27-18(22)2)19-8-5-4-6-9-19/h4-11,16-18,22,27H,3,12-15H2,1-2H3
InChIKeyLWBNKLCYMKIXCU-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.73
Rot. Bonds6

About ethyl 3-[4-[2-(2-methyl-5-phenyl-2,3-dihydro-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]benzoate

ethyl 3-[4-[2-(2-methyl-5-phenyl-2,3-dihydro-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]benzoate (PubChem CID 71045102) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is ethyl 3-[4-[2-(2-methyl-5-phenyl-2,3-dihydro-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-(2-methyl-5-phenyl-2,3-dihydro-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]benzoate
PubChem CID71045102
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Nameethyl 3-[4-[2-(2-methyl-5-phenyl-2,3-dihydro-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2CCN(C(=O)C(=O)C3C=C(c4ccccc4)NC3C)CC2)c1
InChIInChI=1S/C26H29N3O4/c1-3-33-26(32)20-10-7-11-21(16-20)28-12-14-29(15-13-28)25(31)24(30)22-17-23(27-18(22)2)19-8-5-4-6-9-19/h4-11,16-18,22,27H,3,12-15H2,1-2H3
InChIKeyLWBNKLCYMKIXCU-UHFFFAOYSA-N
XLogP2.73
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-(1-phenylethyl)piperidin-1-yl]benzoate
CID 70200665
ethyl 3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]benzoate
CID 174360988
ethyl 3-(2-methyl-5-phenylpyrrol-1-yl)benzoate
CID 4763682
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
3-(5-ethoxycarbonyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidin-3-yl)benzoic acid
CID 139215831
propyl 3-piperazin-1-ylbenzoate
CID 175170803
methyl 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoate
CID 113078439
ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate
CID 108949464
diethyl benzene-1,3-dicarboxylate
CID 12491
methyl 3-(4-butanoylpiperazin-1-yl)benzoate
CID 113078437
ethyl 3-[(5S)-5-(aminomethyl)-1,3-oxazolidin-3-yl]benzoate
CID 155449703
ethyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531749

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-(2-methyl-5-phenyl-2,3-dihydro-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 3-[4-[2-(2-methyl-5-phenyl-2,3-dihydro-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]benzoate (CID 71045102) is ethyl 3-[4-[2-(2-methyl-5-phenyl-2,3-dihydro-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[4-[2-(2-methyl-5-phenyl-2,3-dihydro-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 3-[4-[2-(2-methyl-5-phenyl-2,3-dihydro-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]benzoate is CCOC(=O)c1cccc(N2CCN(C(=O)C(=O)C3C=C(c4ccccc4)NC3C)CC2)c1.
What is the InChIKey of ethyl 3-[4-[2-(2-methyl-5-phenyl-2,3-dihydro-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]benzoate?
The InChIKey is LWBNKLCYMKIXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-3-33-26(32)20-10-7-11-21(16-20)28-12-14-29(15-13-28)25(31)24(30)22-17-23(27-18(22)2)19-8-5-4-6-9-19/h4-11,16-18,22,27H,3,12-15H2,1-2H3.
What are the key properties of ethyl 3-[4-[2-(2-methyl-5-phenyl-2,3-dihydro-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]benzoate?
ethyl 3-[4-[2-(2-methyl-5-phenyl-2,3-dihydro-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]benzoate has a molecular weight of 447.54 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-(2-methyl-5-phenyl-2,3-dihydro-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 71045102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).