actinium;(3,4-dichlorophenyl)-[3-[[4-(3-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone

C30H34AcCl2N2O2S — CID 20694414

IUPACactinium;(3,4-dichlorophenyl)-[3-[[4-(3-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CC(CN2CCC(CCC(O)c3ccccc3)CC2)C(c2ccsc2)C1.[Ac]
InChIInChI=1S/C30H34Cl2N2O2S.Ac/c31-27-8-7-23(16-28(27)32)30(36)34-18-25(26(19-34)24-12-15-37-20-24)17-33-13-10-21(11-14-33)6-9-29(35)22-4-2-1-3-5-22;/h1-5,7-8,12,15-16,20-21,25-26,29,35H,6,9-11,13-14,17-19H2;
InChIKeyTUYQAOKNUPZNFI-UHFFFAOYSA-N
MW784.59 g/mol
LogP7.14
Rot. Bonds8

About actinium;(3,4-dichlorophenyl)-[3-[[4-(3-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone

actinium;(3,4-dichlorophenyl)-[3-[[4-(3-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone (PubChem CID 20694414) has the molecular formula C30H34AcCl2N2O2S and a molecular weight of 784.59 g/mol. Its IUPAC name is actinium;(3,4-dichlorophenyl)-[3-[[4-(3-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Nameactinium;(3,4-dichlorophenyl)-[3-[[4-(3-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
PubChem CID20694414
Molecular FormulaC30H34AcCl2N2O2S
Molecular Weight784.59 g/mol
Exact Mass783.20
IUPAC Nameactinium;(3,4-dichlorophenyl)-[3-[[4-(3-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CC(CN2CCC(CCC(O)c3ccccc3)CC2)C(c2ccsc2)C1.[Ac]
InChIInChI=1S/C30H34Cl2N2O2S.Ac/c31-27-8-7-23(16-28(27)32)30(36)34-18-25(26(19-34)24-12-15-37-20-24)17-33-13-10-21(11-14-33)6-9-29(35)22-4-2-1-3-5-22;/h1-5,7-8,12,15-16,20-21,25-26,29,35H,6,9-11,13-14,17-19H2;
InChIKeyTUYQAOKNUPZNFI-UHFFFAOYSA-N
XLogP7.14
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.59
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dichlorophenyl)-[3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694449
(3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[(E)-3-phenylprop-2-enyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694433
(3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 70212697
(3,4-dichlorophenyl)-[3-(3,4-difluorophenyl)-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70271177
1-phenyl-3-[1-[(3-thiophen-3-ylpyrrolidin-1-yl)methyl]piperidin-4-yl]propan-1-ol
CID 70258735
(3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-[2-(tetrazol-1-yl)phenyl]propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 70213060
phenyl-[3-phenyl-4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 57239149
naphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694266
(2,3-dimethylphenyl)-[(3R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 147773860
3-cyclobutyl-2-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid
CID 21180676
[(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 92991705
(3,4-dichlorophenyl)-[3-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-4-(3-methyl-2,3-dihydrothiophen-4-yl)pyrrolidin-1-yl]methanone
CID 142015231

Frequently Asked Questions

What is the IUPAC name of actinium;(3,4-dichlorophenyl)-[3-[[4-(3-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The IUPAC name of actinium;(3,4-dichlorophenyl)-[3-[[4-(3-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone (CID 20694414) is actinium;(3,4-dichlorophenyl)-[3-[[4-(3-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for actinium;(3,4-dichlorophenyl)-[3-[[4-(3-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for actinium;(3,4-dichlorophenyl)-[3-[[4-(3-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone is O=C(c1ccc(Cl)c(Cl)c1)N1CC(CN2CCC(CCC(O)c3ccccc3)CC2)C(c2ccsc2)C1.[Ac].
What is the InChIKey of actinium;(3,4-dichlorophenyl)-[3-[[4-(3-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The InChIKey is TUYQAOKNUPZNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N2O2S.Ac/c31-27-8-7-23(16-28(27)32)30(36)34-18-25(26(19-34)24-12-15-37-20-24)17-33-13-10-21(11-14-33)6-9-29(35)22-4-2-1-3-5-22;/h1-5,7-8,12,15-16,20-21,25-26,29,35H,6,9-11,13-14,17-19H2;.
What are the key properties of actinium;(3,4-dichlorophenyl)-[3-[[4-(3-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
actinium;(3,4-dichlorophenyl)-[3-[[4-(3-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone has a molecular weight of 784.59 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(3,4-dichlorophenyl)-[3-[[4-(3-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 20694414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).