ethyl 4-[5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carbonyl]piperazine-1-carboxylate

C29H36N4O5 — CID 42787138

IUPACethyl 4-[5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carbonyl]piperazine-1-carboxylate
SMILESCCCN(Cc1cccn1Cc1ccc(C(=O)N2CCN(C(=O)OCC)CC2)o1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C29H36N4O5/c1-4-14-33(27(34)23-10-8-22(3)9-11-23)20-24-7-6-15-32(24)21-25-12-13-26(38-25)28(35)30-16-18-31(19-17-30)29(36)37-5-2/h6-13,15H,4-5,14,16-21H2,1-3H3
InChIKeyWUESGNQTRGUTSI-UHFFFAOYSA-N
MW520.63 g/mol
LogP4.40
Rot. Bonds9

About ethyl 4-[5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carbonyl]piperazine-1-carboxylate

ethyl 4-[5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carbonyl]piperazine-1-carboxylate (PubChem CID 42787138) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is ethyl 4-[5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carbonyl]piperazine-1-carboxylate
PubChem CID42787138
Molecular FormulaC29H36N4O5
Molecular Weight520.63 g/mol
Exact Mass520.27
IUPAC Nameethyl 4-[5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carbonyl]piperazine-1-carboxylate
SMILESCCCN(Cc1cccn1Cc1ccc(C(=O)N2CCN(C(=O)OCC)CC2)o1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C29H36N4O5/c1-4-14-33(27(34)23-10-8-22(3)9-11-23)20-24-7-6-15-32(24)21-25-12-13-26(38-25)28(35)30-16-18-31(19-17-30)29(36)37-5-2/h6-13,15H,4-5,14,16-21H2,1-3H3
InChIKeyWUESGNQTRGUTSI-UHFFFAOYSA-N
XLogP4.40
TPSA88.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-[[1-[[5-(4-acetylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-methyl-N-propylbenzamide
CID 42787156
4-methyl-N-propyl-N-[[1-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]benzamide
CID 42787126
N-[[1-[[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-methyl-N-propylbenzamide
CID 42787136
N-[[1-[[5-(4-ethylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide
CID 42787091
N-[[1-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide
CID 3883280
1-[5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carbonyl]piperidine-4-carboxamide
CID 42787098
N-[[1-[[5-(piperidine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylcyclopropanecarboxamide
CID 7265120
N-[[1-[[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylpropanamide
CID 42787049
2-chloro-N-[[1-[[5-(4-methylpiperidine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
CID 42666160
N-[[1-[[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-2-methoxy-N-propylacetamide
CID 42787362
N-[[1-[[5-(4-benzhydrylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-3-methyl-N-propylbutanamide
CID 3555972
N-[[1-[[5-(2,6-dimethylmorpholine-4-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylpropanamide
CID 42787068

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carbonyl]piperazine-1-carboxylate (CID 42787138) is ethyl 4-[5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carbonyl]piperazine-1-carboxylate is CCCN(Cc1cccn1Cc1ccc(C(=O)N2CCN(C(=O)OCC)CC2)o1)C(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 4-[5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is WUESGNQTRGUTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-4-14-33(27(34)23-10-8-22(3)9-11-23)20-24-7-6-15-32(24)21-25-12-13-26(38-25)28(35)30-16-18-31(19-17-30)29(36)37-5-2/h6-13,15H,4-5,14,16-21H2,1-3H3.
What are the key properties of ethyl 4-[5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 520.63 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 42787138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).