4-benzyl-6-(3,4-dichlorophenyl)-6-[2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]morpholin-3-one;hydrate;hydrochloride

C35H42Cl3N3O4 — CID 21200511

IUPAC4-benzyl-6-(3,4-dichlorophenyl)-6-[2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]morpholin-3-one;hydrate;hydrochloride
SMILESCl.O.O=C1COC(CCN2CCC(C(=O)N3CCCC3)(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C35H39Cl2N3O3.ClH.H2O/c36-30-14-13-29(23-31(30)37)35(26-40(32(41)25-43-35)24-27-9-3-1-4-10-27)17-22-38-20-15-34(16-21-38,28-11-5-2-6-12-28)33(42)39-18-7-8-19-39;;/h1-6,9-14,23H,7-8,15-22,24-26H2;1H;1H2
InChIKeyOZFPEXPIHGTUAT-UHFFFAOYSA-N
MW675.10 g/mol
LogP5.89
Rot. Bonds8

About 4-benzyl-6-(3,4-dichlorophenyl)-6-[2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]morpholin-3-one;hydrate;hydrochloride

4-benzyl-6-(3,4-dichlorophenyl)-6-[2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]morpholin-3-one;hydrate;hydrochloride (PubChem CID 21200511) has the molecular formula C35H42Cl3N3O4 and a molecular weight of 675.10 g/mol. Its IUPAC name is 4-benzyl-6-(3,4-dichlorophenyl)-6-[2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]morpholin-3-one;hydrate;hydrochloride.

Molecular Properties

Compound Name4-benzyl-6-(3,4-dichlorophenyl)-6-[2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]morpholin-3-one;hydrate;hydrochloride
PubChem CID21200511
Molecular FormulaC35H42Cl3N3O4
Molecular Weight675.10 g/mol
Exact Mass673.22
IUPAC Name4-benzyl-6-(3,4-dichlorophenyl)-6-[2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]morpholin-3-one;hydrate;hydrochloride
SMILESCl.O.O=C1COC(CCN2CCC(C(=O)N3CCCC3)(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C35H39Cl2N3O3.ClH.H2O/c36-30-14-13-29(23-31(30)37)35(26-40(32(41)25-43-35)24-27-9-3-1-4-10-27)17-22-38-20-15-34(16-21-38,28-11-5-2-6-12-28)33(42)39-18-7-8-19-39;;/h1-6,9-14,23H,7-8,15-22,24-26H2;1H;1H2
InChIKeyOZFPEXPIHGTUAT-UHFFFAOYSA-N
XLogP5.89
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.10
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-benzyl-6-(3,4-dichlorophenyl)-6-[2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]morpholin-3-one;hydrate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3,4-dichlorophenyl)-6-[2-(4-hydroxy-2-oxo-4-phenylpiperidin-1-yl)ethyl]-4-[(4-phenylphenyl)methyl]morpholin-3-one;hydrate;hydrochloride
CID 70186280
4-benzyl-6-(3,4-dichlorophenyl)-6-ethyl-2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]morpholin-3-one;hydrate;hydrochloride
CID 67565293
1-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
CID 54112515
[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
[1-[3-[3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 22741760
2-[4-benzyl-2-(3,4-dichlorophenyl)-5-oxomorpholin-2-yl]ethyl methanesulfonate
CID 19591389
N-[1-[2-[4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide
CID 67013731
N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide;hydrate;hydrochloride
CID 21200580
6-(3,4-dichlorophenyl)-6-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one
CID 67012516
6-(3,4-dichlorophenyl)-6-[2-[4-(3-fluorophenyl)-4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one
CID 68829209
1-[2-[(2R)-4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 46919619
3-benzyl-5-(3,4-dichlorophenyl)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-1,3-oxazinan-2-one;hydrate;hydrochloride
CID 70181106

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-(3,4-dichlorophenyl)-6-[2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]morpholin-3-one;hydrate;hydrochloride?
The IUPAC name of 4-benzyl-6-(3,4-dichlorophenyl)-6-[2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]morpholin-3-one;hydrate;hydrochloride (CID 21200511) is 4-benzyl-6-(3,4-dichlorophenyl)-6-[2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]morpholin-3-one;hydrate;hydrochloride.
What is the SMILES notation for 4-benzyl-6-(3,4-dichlorophenyl)-6-[2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]morpholin-3-one;hydrate;hydrochloride?
The canonical SMILES for 4-benzyl-6-(3,4-dichlorophenyl)-6-[2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]morpholin-3-one;hydrate;hydrochloride is Cl.O.O=C1COC(CCN2CCC(C(=O)N3CCCC3)(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1.
What is the InChIKey of 4-benzyl-6-(3,4-dichlorophenyl)-6-[2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]morpholin-3-one;hydrate;hydrochloride?
The InChIKey is OZFPEXPIHGTUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2N3O3.ClH.H2O/c36-30-14-13-29(23-31(30)37)35(26-40(32(41)25-43-35)24-27-9-3-1-4-10-27)17-22-38-20-15-34(16-21-38,28-11-5-2-6-12-28)33(42)39-18-7-8-19-39;;/h1-6,9-14,23H,7-8,15-22,24-26H2;1H;1H2.
What are the key properties of 4-benzyl-6-(3,4-dichlorophenyl)-6-[2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]morpholin-3-one;hydrate;hydrochloride?
4-benzyl-6-(3,4-dichlorophenyl)-6-[2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]morpholin-3-one;hydrate;hydrochloride has a molecular weight of 675.10 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-(3,4-dichlorophenyl)-6-[2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]morpholin-3-one;hydrate;hydrochloride is sourced from PubChem (CID 21200511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).