(3,4-dichlorophenyl)-[3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone

C29H30Cl2N2OS — CID 20694449

IUPAC(3,4-dichlorophenyl)-[3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CC(CN2CCC3(CCc4ccccc43)CC2)C(c2ccsc2)C1
InChIInChI=1S/C29H30Cl2N2OS/c30-26-6-5-21(15-27(26)31)28(34)33-17-23(24(18-33)22-8-14-35-19-22)16-32-12-10-29(11-13-32)9-7-20-3-1-2-4-25(20)29/h1-6,8,14-15,19,23-24H,7,9-13,16-18H2
InChIKeyILHVWYCBOVHSEV-UHFFFAOYSA-N
MW525.55 g/mol
LogP6.89
Rot. Bonds4

About (3,4-dichlorophenyl)-[3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone

(3,4-dichlorophenyl)-[3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone (PubChem CID 20694449) has the molecular formula C29H30Cl2N2OS and a molecular weight of 525.55 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone
PubChem CID20694449
Molecular FormulaC29H30Cl2N2OS
Molecular Weight525.55 g/mol
Exact Mass524.15
IUPAC Name(3,4-dichlorophenyl)-[3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CC(CN2CCC3(CCc4ccccc43)CC2)C(c2ccsc2)C1
InChIInChI=1S/C29H30Cl2N2OS/c30-26-6-5-21(15-27(26)31)28(34)33-17-23(24(18-33)22-8-14-35-19-22)16-32-12-10-29(11-13-32)9-7-20-3-1-2-4-25(20)29/h1-6,8,14-15,19,23-24H,7,9-13,16-18H2
InChIKeyILHVWYCBOVHSEV-UHFFFAOYSA-N
XLogP6.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
actinium;(3,4-dichlorophenyl)-[3-[[4-(3-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694414
(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
(3,4-dichlorophenyl)-[3-(3,4-difluorophenyl)-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70271177
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-[[4-hydroxy-4-[3-(2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 20694453
(4,5-dichloro-1,2-thiazol-3-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694473
4-chloro-3-[[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methyl]benzoic acid
CID 136583602
[(3R,4R)-3-[[4-(3,4-difluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 142015424
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone
CID 18364847

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone (CID 20694449) is (3,4-dichlorophenyl)-[3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone is O=C(c1ccc(Cl)c(Cl)c1)N1CC(CN2CCC3(CCc4ccccc43)CC2)C(c2ccsc2)C1.
What is the InChIKey of (3,4-dichlorophenyl)-[3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The InChIKey is ILHVWYCBOVHSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N2OS/c30-26-6-5-21(15-27(26)31)28(34)33-17-23(24(18-33)22-8-14-35-19-22)16-32-12-10-29(11-13-32)9-7-20-3-1-2-4-25(20)29/h1-6,8,14-15,19,23-24H,7,9-13,16-18H2.
What are the key properties of (3,4-dichlorophenyl)-[3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
(3,4-dichlorophenyl)-[3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone has a molecular weight of 525.55 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 20694449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).