[3-(3,4-dichlorophenyl)-3-[3-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]piperidin-1-yl]-pyridin-4-ylmethanone;trihydrate;dihydrochloride

C36H50Cl4N4O5 — CID 22741815

IUPAC[3-(3,4-dichlorophenyl)-3-[3-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]piperidin-1-yl]-pyridin-4-ylmethanone;trihydrate;dihydrochloride
SMILESCl.Cl.O.O.O.O=C(c1ccncc1)N1CCCC(CCCN2CCC(C(=O)N3CCCC3)(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C36H42Cl2N4O2.2ClH.3H2O/c37-31-11-10-30(26-32(31)38)35(15-7-23-42(27-35)33(43)28-12-18-39-19-13-28)14-6-20-40-24-16-36(17-25-40,29-8-2-1-3-9-29)34(44)41-21-4-5-22-41;;;;;/h1-3,8-13,18-19,26H,4-7,14-17,20-25,27H2;2*1H;3*1H2
InChIKeyFOSNJNMAFUJLAN-UHFFFAOYSA-N
MW760.63 g/mol
LogP5.37
Rot. Bonds8

About [3-(3,4-dichlorophenyl)-3-[3-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]piperidin-1-yl]-pyridin-4-ylmethanone;trihydrate;dihydrochloride

[3-(3,4-dichlorophenyl)-3-[3-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]piperidin-1-yl]-pyridin-4-ylmethanone;trihydrate;dihydrochloride (PubChem CID 22741815) has the molecular formula C36H50Cl4N4O5 and a molecular weight of 760.63 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-3-[3-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]piperidin-1-yl]-pyridin-4-ylmethanone;trihydrate;dihydrochloride.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)-3-[3-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]piperidin-1-yl]-pyridin-4-ylmethanone;trihydrate;dihydrochloride
PubChem CID22741815
Molecular FormulaC36H50Cl4N4O5
Molecular Weight760.63 g/mol
Exact Mass758.25
IUPAC Name[3-(3,4-dichlorophenyl)-3-[3-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]piperidin-1-yl]-pyridin-4-ylmethanone;trihydrate;dihydrochloride
SMILESCl.Cl.O.O.O.O=C(c1ccncc1)N1CCCC(CCCN2CCC(C(=O)N3CCCC3)(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C36H42Cl2N4O2.2ClH.3H2O/c37-31-11-10-30(26-32(31)38)35(15-7-23-42(27-35)33(43)28-12-18-39-19-13-28)14-6-20-40-24-16-36(17-25-40,29-8-2-1-3-9-29)34(44)41-21-4-5-22-41;;;;;/h1-3,8-13,18-19,26H,4-7,14-17,20-25,27H2;2*1H;3*1H2
InChIKeyFOSNJNMAFUJLAN-UHFFFAOYSA-N
XLogP5.37
TPSA151.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.63
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3,4-dichlorophenyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone
CID 21300148
N-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-N-methylacetamide;hydrate;hydrochloride
CID 139678217
[(3R)-3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone
CID 15406580
[1-[3-[3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 22741760
[3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidin-1-yl]-phenylmethanone
CID 22741724
2-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate;hydrochloride
CID 22741788
[3-(3,4-dichlorophenyl)-3-[3-[4-[methyl(pentyl)amino]-4-phenylpiperidin-1-yl]propyl]piperidin-1-yl]-phenylmethanone
CID 57095419
[3-(3,4-dimethylphenyl)-3-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone
CID 10279216
[3-(3,4-dichlorophenyl)-3-[(4-methyl-4-phenylpiperidin-1-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 54113781
1-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 15435654
3-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 23294214
1-[2-[3-(3,4-dichlorophenyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
CID 18945099

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenyl)-3-[3-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]piperidin-1-yl]-pyridin-4-ylmethanone;trihydrate;dihydrochloride?
The IUPAC name of [3-(3,4-dichlorophenyl)-3-[3-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]piperidin-1-yl]-pyridin-4-ylmethanone;trihydrate;dihydrochloride (CID 22741815) is [3-(3,4-dichlorophenyl)-3-[3-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]piperidin-1-yl]-pyridin-4-ylmethanone;trihydrate;dihydrochloride.
What is the SMILES notation for [3-(3,4-dichlorophenyl)-3-[3-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]piperidin-1-yl]-pyridin-4-ylmethanone;trihydrate;dihydrochloride?
The canonical SMILES for [3-(3,4-dichlorophenyl)-3-[3-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]piperidin-1-yl]-pyridin-4-ylmethanone;trihydrate;dihydrochloride is Cl.Cl.O.O.O.O=C(c1ccncc1)N1CCCC(CCCN2CCC(C(=O)N3CCCC3)(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of [3-(3,4-dichlorophenyl)-3-[3-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]piperidin-1-yl]-pyridin-4-ylmethanone;trihydrate;dihydrochloride?
The InChIKey is FOSNJNMAFUJLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42Cl2N4O2.2ClH.3H2O/c37-31-11-10-30(26-32(31)38)35(15-7-23-42(27-35)33(43)28-12-18-39-19-13-28)14-6-20-40-24-16-36(17-25-40,29-8-2-1-3-9-29)34(44)41-21-4-5-22-41;;;;;/h1-3,8-13,18-19,26H,4-7,14-17,20-25,27H2;2*1H;3*1H2.
What are the key properties of [3-(3,4-dichlorophenyl)-3-[3-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]piperidin-1-yl]-pyridin-4-ylmethanone;trihydrate;dihydrochloride?
[3-(3,4-dichlorophenyl)-3-[3-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]piperidin-1-yl]-pyridin-4-ylmethanone;trihydrate;dihydrochloride has a molecular weight of 760.63 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)-3-[3-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]piperidin-1-yl]-pyridin-4-ylmethanone;trihydrate;dihydrochloride is sourced from PubChem (CID 22741815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).