1-[[1-[(2,3-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol

C30H36Cl2N2OS — CID 20694329

IUPAC1-[[1-[(2,3-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol
SMILESOC1(CCCc2ccccc2)CCN(CC2CN(Cc3cccc(Cl)c3Cl)CC2c2ccsc2)CC1
InChIInChI=1S/C30H36Cl2N2OS/c31-28-10-4-9-24(29(28)32)18-34-20-26(27(21-34)25-11-17-36-22-25)19-33-15-13-30(35,14-16-33)12-5-8-23-6-2-1-3-7-23/h1-4,6-7,9-11,17,22,26-27,35H,5,8,12-16,18-21H2
InChIKeyCTZWERZAPXYPMX-UHFFFAOYSA-N
MW543.60 g/mol
LogP7.12
Rot. Bonds9

About 1-[[1-[(2,3-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol

1-[[1-[(2,3-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol (PubChem CID 20694329) has the molecular formula C30H36Cl2N2OS and a molecular weight of 543.60 g/mol. Its IUPAC name is 1-[[1-[(2,3-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[[1-[(2,3-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol
PubChem CID20694329
Molecular FormulaC30H36Cl2N2OS
Molecular Weight543.60 g/mol
Exact Mass542.19
IUPAC Name1-[[1-[(2,3-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol
SMILESOC1(CCCc2ccccc2)CCN(CC2CN(Cc3cccc(Cl)c3Cl)CC2c2ccsc2)CC1
InChIInChI=1S/C30H36Cl2N2OS/c31-28-10-4-9-24(29(28)32)18-34-20-26(27(21-34)25-11-17-36-22-25)19-33-15-13-30(35,14-16-33)12-5-8-23-6-2-1-3-7-23/h1-4,6-7,9-11,17,22,26-27,35H,5,8,12-16,18-21H2
InChIKeyCTZWERZAPXYPMX-UHFFFAOYSA-N
XLogP7.12
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.60
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol
CID 142015485
[3-[[4-hydroxy-4-[3-(2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 20694453
(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-[[4-hydroxy-4-[3-[2-(tetrazol-1-yl)phenyl]propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 70213060
1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine
CID 142015423
1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(phenylmethoxymethyl)piperidine
CID 142015330
3-benzyl-8-[[(4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-2-carbonitrile
CID 142916191
1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-fluoro-3-phenylpropyl]piperidine
CID 70210983
1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2R)-2-methoxy-3-phenylpropyl]piperidine
CID 20694284
(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
2-chloro-N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzenesulfonamide
CID 22982699
4-(4-fluorophenyl)-1-[[1-(naphthalen-1-ylmethyl)-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
CID 18364771

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2,3-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol?
The IUPAC name of 1-[[1-[(2,3-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol (CID 20694329) is 1-[[1-[(2,3-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol.
What is the SMILES notation for 1-[[1-[(2,3-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol?
The canonical SMILES for 1-[[1-[(2,3-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol is OC1(CCCc2ccccc2)CCN(CC2CN(Cc3cccc(Cl)c3Cl)CC2c2ccsc2)CC1.
What is the InChIKey of 1-[[1-[(2,3-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol?
The InChIKey is CTZWERZAPXYPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2N2OS/c31-28-10-4-9-24(29(28)32)18-34-20-26(27(21-34)25-11-17-36-22-25)19-33-15-13-30(35,14-16-33)12-5-8-23-6-2-1-3-7-23/h1-4,6-7,9-11,17,22,26-27,35H,5,8,12-16,18-21H2.
What are the key properties of 1-[[1-[(2,3-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol?
1-[[1-[(2,3-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol has a molecular weight of 543.60 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2,3-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol is sourced from PubChem (CID 20694329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).