(2,3-dichlorophenyl)-[(3R)-3-[[4-hydroxy-4-[3-(4-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone

C27H34Cl2N2O3 — CID 142015332

IUPAC(2,3-dichlorophenyl)-[(3R)-3-[[4-hydroxy-4-[3-(4-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(CCCC2(O)CCN(C[C@H]3CCN(C(=O)c4cccc(Cl)c4Cl)C3)CC2)cc1
InChIInChI=1S/C27H34Cl2N2O3/c1-34-22-9-7-20(8-10-22)4-3-12-27(33)13-16-30(17-14-27)18-21-11-15-31(19-21)26(32)23-5-2-6-24(28)25(23)29/h2,5-10,21,33H,3-4,11-19H2,1H3/t21-/m1/s1
InChIKeyQQDQFVPMZDEUIJ-OAQYLSRUSA-N
MW505.49 g/mol
LogP5.31
Rot. Bonds8

About (2,3-dichlorophenyl)-[(3R)-3-[[4-hydroxy-4-[3-(4-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone

(2,3-dichlorophenyl)-[(3R)-3-[[4-hydroxy-4-[3-(4-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 142015332) has the molecular formula C27H34Cl2N2O3 and a molecular weight of 505.49 g/mol. Its IUPAC name is (2,3-dichlorophenyl)-[(3R)-3-[[4-hydroxy-4-[3-(4-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dichlorophenyl)-[(3R)-3-[[4-hydroxy-4-[3-(4-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID142015332
Molecular FormulaC27H34Cl2N2O3
Molecular Weight505.49 g/mol
Exact Mass504.19
IUPAC Name(2,3-dichlorophenyl)-[(3R)-3-[[4-hydroxy-4-[3-(4-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(CCCC2(O)CCN(C[C@H]3CCN(C(=O)c4cccc(Cl)c4Cl)C3)CC2)cc1
InChIInChI=1S/C27H34Cl2N2O3/c1-34-22-9-7-20(8-10-22)4-3-12-27(33)13-16-30(17-14-27)18-21-11-15-31(19-21)26(32)23-5-2-6-24(28)25(23)29/h2,5-10,21,33H,3-4,11-19H2,1H3/t21-/m1/s1
InChIKeyQQDQFVPMZDEUIJ-OAQYLSRUSA-N
XLogP5.31
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2,3-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 113226241
(4-bromo-3-methylpiperidin-1-yl)-(2,3-dichlorophenyl)methanone
CID 114683388
(2,3-dichlorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204735
3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid
CID 69258628
(3-chloro-2-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 107100020
[3-(aminomethyl)piperidin-1-yl]-(2,3-dichlorophenyl)methanone;hydrochloride
CID 119464789
[3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 63396306
[1-(2-chlorobenzoyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 25473798
methyl 2-[4-(2,3-dichlorobenzoyl)morpholin-2-yl]acetate
CID 79812879
(2,3-dichlorophenyl)-[4-(piperidin-3-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 119930219
(2,3-dichlorophenyl)-(4-phenylmethoxypiperidin-1-yl)methanone
CID 55460870
(2-aminophenyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119947355

Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl)-[(3R)-3-[[4-hydroxy-4-[3-(4-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2,3-dichlorophenyl)-[(3R)-3-[[4-hydroxy-4-[3-(4-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 142015332) is (2,3-dichlorophenyl)-[(3R)-3-[[4-hydroxy-4-[3-(4-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,3-dichlorophenyl)-[(3R)-3-[[4-hydroxy-4-[3-(4-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,3-dichlorophenyl)-[(3R)-3-[[4-hydroxy-4-[3-(4-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone is COc1ccc(CCCC2(O)CCN(C[C@H]3CCN(C(=O)c4cccc(Cl)c4Cl)C3)CC2)cc1.
What is the InChIKey of (2,3-dichlorophenyl)-[(3R)-3-[[4-hydroxy-4-[3-(4-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is QQDQFVPMZDEUIJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H34Cl2N2O3/c1-34-22-9-7-20(8-10-22)4-3-12-27(33)13-16-30(17-14-27)18-21-11-15-31(19-21)26(32)23-5-2-6-24(28)25(23)29/h2,5-10,21,33H,3-4,11-19H2,1H3/t21-/m1/s1.
What are the key properties of (2,3-dichlorophenyl)-[(3R)-3-[[4-hydroxy-4-[3-(4-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
(2,3-dichlorophenyl)-[(3R)-3-[[4-hydroxy-4-[3-(4-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 505.49 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl)-[(3R)-3-[[4-hydroxy-4-[3-(4-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 142015332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).