[3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone

C31H41Cl2N3O3 — CID 19970104

IUPAC[3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(CCN3CCC(N4CCCCC4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c(OC)c1
InChIInChI=1S/C31H41Cl2N3O3/c1-38-25-7-8-26(29(21-25)39-2)30(37)36-19-13-31(22-36,23-6-9-27(32)28(33)20-23)12-18-34-16-10-24(11-17-34)35-14-4-3-5-15-35/h6-9,20-21,24H,3-5,10-19,22H2,1-2H3
InChIKeyWQUFRECPBBZCRQ-UHFFFAOYSA-N
MW574.59 g/mol
LogP6.13
Rot. Bonds8

About [3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone

[3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone (PubChem CID 19970104) has the molecular formula C31H41Cl2N3O3 and a molecular weight of 574.59 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
PubChem CID19970104
Molecular FormulaC31H41Cl2N3O3
Molecular Weight574.59 g/mol
Exact Mass573.25
IUPAC Name[3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(CCN3CCC(N4CCCCC4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c(OC)c1
InChIInChI=1S/C31H41Cl2N3O3/c1-38-25-7-8-26(29(21-25)39-2)30(37)36-19-13-31(22-36,23-6-9-27(32)28(33)20-23)12-18-34-16-10-24(11-17-34)35-14-4-3-5-15-35/h6-9,20-21,24H,3-5,10-19,22H2,1-2H3
InChIKeyWQUFRECPBBZCRQ-UHFFFAOYSA-N
XLogP6.13
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.59
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3,4-dichlorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-(2,4-dimethoxyphenyl)methanone
CID 67752285
1-[2-[3-(3,4-dichlorophenyl)-1-(2,4-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
CID 67562160
1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 67752311
2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone
CID 54336776
2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone
CID 19970066
[(3S)-3-naphthalen-2-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 54064221
1-[3-(3,4-dimethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 19970142
1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 54025867
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone
CID 54373145
2-[3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)pyrrolidin-3-yl]acetaldehyde
CID 20659814
1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(3-methoxyphenyl)piperidine-4-carboxamide;hydrochloride
CID 67647445
2-[(3S)-3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)azepan-3-yl]ethyl methanesulfonate
CID 22866201

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The IUPAC name of [3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone (CID 19970104) is [3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The canonical SMILES for [3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCC(CCN3CCC(N4CCCCC4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c(OC)c1.
What is the InChIKey of [3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The InChIKey is WQUFRECPBBZCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41Cl2N3O3/c1-38-25-7-8-26(29(21-25)39-2)30(37)36-19-13-31(22-36,23-6-9-27(32)28(33)20-23)12-18-34-16-10-24(11-17-34)35-14-4-3-5-15-35/h6-9,20-21,24H,3-5,10-19,22H2,1-2H3.
What are the key properties of [3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone?
[3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone has a molecular weight of 574.59 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 19970104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).