ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;1-methyl-4-pentylpiperazine;pentakis(3-methyl-1-phenyl-1-benzothiophen-1-ium);pentyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanide;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate

C129H153FN9O4S5+ — CID 161048002

IUPACethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;1-methyl-4-pentylpiperazine;pentakis(3-methyl-1-phenyl-1-benzothiophen-1-ium);pentyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanide;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate
SMILESCCCCCN1CCN(C)CC1.CCCCC[N-]Cc1ccc(N2CCCC2)cc1.CC[N-]CCCCCN1CCN(c2ccc(F)cc2)CC1.Cc1c[s+](-c2ccccc2)c2ccccc12.Cc1c[s+](-c2ccccc2)c2ccccc12.Cc1c[s+](-c2ccccc2)c2ccccc12.Cc1c[s+](-c2ccccc2)c2ccccc12.Cc1c[s+](-c2ccccc2)c2ccccc12.O=C([O-])C1CCNCC1.O=C([O-])c1ccc[nH]1
InChIInChI=1S/C17H27FN3.C16H25N2.5C15H13S.C10H22N2.C6H11NO2.C5H5NO2/c1-2-19-10-4-3-5-11-20-12-14-21(15-13-20)17-8-6-16(18)7-9-17;1-2-3-4-11-17-14-15-7-9-16(10-8-15)18-12-5-6-13-18;5*1-12-11-16(13-7-3-2-4-8-13)15-10-6-5-9-14(12)15;1-3-4-5-6-12-9-7-11(2)8-10-12;8-6(9)5-1-3-7-4-2-5;7-5(8)4-2-1-3-6-4/h6-9H,2-5,10-15H2,1H3;7-10H,2-6,11-14H2,1H3;5*2-11H,1H3;3-10H2,1-2H3;5,7H,1-4H2,(H,8,9);1-3,6H,(H,7,8)/q2*-1;5*+1;;;/p-2
InChIKeyUBTHMISQSYFZLQ-UHFFFAOYSA-L
MW2073.03 g/mol
LogP31.83
Rot. Bonds26

About ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;1-methyl-4-pentylpiperazine;pentakis(3-methyl-1-phenyl-1-benzothiophen-1-ium);pentyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanide;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate

ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;1-methyl-4-pentylpiperazine;pentakis(3-methyl-1-phenyl-1-benzothiophen-1-ium);pentyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanide;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate (PubChem CID 161048002) has the molecular formula C129H153FN9O4S5+ and a molecular weight of 2073.03 g/mol. Its IUPAC name is ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;1-methyl-4-pentylpiperazine;pentakis(3-methyl-1-phenyl-1-benzothiophen-1-ium);pentyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanide;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;1-methyl-4-pentylpiperazine;pentakis(3-methyl-1-phenyl-1-benzothiophen-1-ium);pentyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanide;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate
PubChem CID161048002
Molecular FormulaC129H153FN9O4S5+
Molecular Weight2073.03 g/mol
Exact Mass2071.06
IUPAC Nameethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;1-methyl-4-pentylpiperazine;pentakis(3-methyl-1-phenyl-1-benzothiophen-1-ium);pentyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanide;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate
SMILESCCCCCN1CCN(C)CC1.CCCCC[N-]Cc1ccc(N2CCCC2)cc1.CC[N-]CCCCCN1CCN(c2ccc(F)cc2)CC1.Cc1c[s+](-c2ccccc2)c2ccccc12.Cc1c[s+](-c2ccccc2)c2ccccc12.Cc1c[s+](-c2ccccc2)c2ccccc12.Cc1c[s+](-c2ccccc2)c2ccccc12.Cc1c[s+](-c2ccccc2)c2ccccc12.O=C([O-])C1CCNCC1.O=C([O-])c1ccc[nH]1
InChIInChI=1S/C17H27FN3.C16H25N2.5C15H13S.C10H22N2.C6H11NO2.C5H5NO2/c1-2-19-10-4-3-5-11-20-12-14-21(15-13-20)17-8-6-16(18)7-9-17;1-2-3-4-11-17-14-15-7-9-16(10-8-15)18-12-5-6-13-18;5*1-12-11-16(13-7-3-2-4-8-13)15-10-6-5-9-14(12)15;1-3-4-5-6-12-9-7-11(2)8-10-12;8-6(9)5-1-3-7-4-2-5;7-5(8)4-2-1-3-6-4/h6-9H,2-5,10-15H2,1H3;7-10H,2-6,11-14H2,1H3;5*2-11H,1H3;3-10H2,1-2H3;5,7H,1-4H2,(H,8,9);1-3,6H,(H,7,8)/q2*-1;5*+1;;;/p-2
InChIKeyUBTHMISQSYFZLQ-UHFFFAOYSA-L
XLogP31.83
TPSA152.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms148
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002073.03
LogP ≤ 531.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;1-methyl-4-pentylpiperazine;pentakis(3-methyl-1-phenyl-1-benzothiophen-1-ium);pentyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanide;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
5-(4-decyl-1,4,7,10-tetrazacyclododec-1-yl)benzene-1,3-dicarboxylic acid
CID 67640955
1-hexylpyrrolidine;2-methylbenzene-1,3-dicarboxylic acid;pyrrolidine
CID 174695142
4-ethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]benzamide
CID 42224820
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110853267
(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;propan-2-one
CID 156741393
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-ol
CID 28957837
5,5-bis(4-fluorophenyl)-3-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-2-methylimidazolidin-4-one
CID 142917714
N'-benzyl-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 42268601
3-[[4-(4-butylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol
CID 135605341
1-pentylpiperazine;toluene
CID 68982278
2-(4-fluorophenyl)-N-heptyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 142976560

Frequently Asked Questions

What is the IUPAC name of ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;1-methyl-4-pentylpiperazine;pentakis(3-methyl-1-phenyl-1-benzothiophen-1-ium);pentyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanide;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;1-methyl-4-pentylpiperazine;pentakis(3-methyl-1-phenyl-1-benzothiophen-1-ium);pentyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanide;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate (CID 161048002) is ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;1-methyl-4-pentylpiperazine;pentakis(3-methyl-1-phenyl-1-benzothiophen-1-ium);pentyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanide;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;1-methyl-4-pentylpiperazine;pentakis(3-methyl-1-phenyl-1-benzothiophen-1-ium);pentyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanide;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;1-methyl-4-pentylpiperazine;pentakis(3-methyl-1-phenyl-1-benzothiophen-1-ium);pentyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanide;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate is CCCCCN1CCN(C)CC1.CCCCC[N-]Cc1ccc(N2CCCC2)cc1.CC[N-]CCCCCN1CCN(c2ccc(F)cc2)CC1.Cc1c[s+](-c2ccccc2)c2ccccc12.Cc1c[s+](-c2ccccc2)c2ccccc12.Cc1c[s+](-c2ccccc2)c2ccccc12.Cc1c[s+](-c2ccccc2)c2ccccc12.Cc1c[s+](-c2ccccc2)c2ccccc12.O=C([O-])C1CCNCC1.O=C([O-])c1ccc[nH]1.
What is the InChIKey of ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;1-methyl-4-pentylpiperazine;pentakis(3-methyl-1-phenyl-1-benzothiophen-1-ium);pentyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanide;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate?
The InChIKey is UBTHMISQSYFZLQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H27FN3.C16H25N2.5C15H13S.C10H22N2.C6H11NO2.C5H5NO2/c1-2-19-10-4-3-5-11-20-12-14-21(15-13-20)17-8-6-16(18)7-9-17;1-2-3-4-11-17-14-15-7-9-16(10-8-15)18-12-5-6-13-18;5*1-12-11-16(13-7-3-2-4-8-13)15-10-6-5-9-14(12)15;1-3-4-5-6-12-9-7-11(2)8-10-12;8-6(9)5-1-3-7-4-2-5;7-5(8)4-2-1-3-6-4/h6-9H,2-5,10-15H2,1H3;7-10H,2-6,11-14H2,1H3;5*2-11H,1H3;3-10H2,1-2H3;5,7H,1-4H2,(H,8,9);1-3,6H,(H,7,8)/q2*-1;5*+1;;;/p-2.
What are the key properties of ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;1-methyl-4-pentylpiperazine;pentakis(3-methyl-1-phenyl-1-benzothiophen-1-ium);pentyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanide;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate?
ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;1-methyl-4-pentylpiperazine;pentakis(3-methyl-1-phenyl-1-benzothiophen-1-ium);pentyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanide;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate has a molecular weight of 2073.03 g/mol, XLogP of 31.83, 26 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[5-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]azanide;1-methyl-4-pentylpiperazine;pentakis(3-methyl-1-phenyl-1-benzothiophen-1-ium);pentyl-[(4-pyrrolidin-1-ylphenyl)methyl]azanide;piperidine-4-carboxylate;1H-pyrrole-2-carboxylate is sourced from PubChem (CID 161048002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).