methyl 4-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C23H31ClN4O5 — CID 168564465

IUPACmethyl 4-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)C(=O)N(CCO)C1
InChIInChI=1S/C23H31ClN4O5/c1-15(2)12-20(30)27-8-6-26(7-9-27)19-5-4-16(13-18(19)24)25-21-17(23(32)33-3)14-28(10-11-29)22(21)31/h4-5,13,15,25,29H,6-12,14H2,1-3H3
InChIKeyHDXQVKQYPDEPGW-UHFFFAOYSA-N
MW478.98 g/mol
LogP1.71
Rot. Bonds8

About methyl 4-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168564465) has the molecular formula C23H31ClN4O5 and a molecular weight of 478.98 g/mol. Its IUPAC name is methyl 4-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168564465
Molecular FormulaC23H31ClN4O5
Molecular Weight478.98 g/mol
Exact Mass478.20
IUPAC Namemethyl 4-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)C(=O)N(CCO)C1
InChIInChI=1S/C23H31ClN4O5/c1-15(2)12-20(30)27-8-6-26(7-9-27)19-5-4-16(13-18(19)24)25-21-17(23(32)33-3)14-28(10-11-29)22(21)31/h4-5,13,15,25,29H,6-12,14H2,1-3H3
InChIKeyHDXQVKQYPDEPGW-UHFFFAOYSA-N
XLogP1.71
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563563
methyl 4-(4-amino-3-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561679
methyl 4-(4-chloro-3-propan-2-yloxycarbonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561068
2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
CID 168562371
methyl 4-[3-chloro-4-(propanoylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563800
methyl 4-[3-chloro-4-(2,2,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562832
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 4-(5-chloro-2-morpholin-4-ylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564893
2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 17358214
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563813
methyl 4-(2,6-dichloro-4-iodoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562169
methyl 1-(2-hydroxyethyl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564788

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168564465) is methyl 4-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is HDXQVKQYPDEPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O5/c1-15(2)12-20(30)27-8-6-26(7-9-27)19-5-4-16(13-18(19)24)25-21-17(23(32)33-3)14-28(10-11-29)22(21)31/h4-5,13,15,25,29H,6-12,14H2,1-3H3.
What are the key properties of methyl 4-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 478.98 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168564465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).