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

C35H42Cl3N3O4 — CID 67565293

IUPAC4-benzyl-6-(3,4-dichlorophenyl)-6-ethyl-2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]morpholin-3-one;hydrate;hydrochloride
SMILESCCC1(c2ccc(Cl)c(Cl)c2)CN(Cc2ccccc2)C(=O)C(N2CCC(C(=O)N3CCCC3)(c3ccccc3)CC2)O1.Cl.O
InChIInChI=1S/C35H39Cl2N3O3.ClH.H2O/c1-2-35(28-15-16-29(36)30(37)23-28)25-40(24-26-11-5-3-6-12-26)31(41)32(43-35)38-21-17-34(18-22-38,27-13-7-4-8-14-27)33(42)39-19-9-10-20-39;;/h3-8,11-16,23,32H,2,9-10,17-22,24-25H2,1H3;1H;1H2
InChIKeyXWXRQSOUQZCGPS-UHFFFAOYSA-N
MW675.10 g/mol
LogP6.24
Rot. Bonds7

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

4-benzyl-6-(3,4-dichlorophenyl)-6-ethyl-2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]morpholin-3-one;hydrate;hydrochloride (PubChem CID 67565293) 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-ethyl-2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]morpholin-3-one;hydrate;hydrochloride.

Molecular Properties

Compound Name4-benzyl-6-(3,4-dichlorophenyl)-6-ethyl-2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]morpholin-3-one;hydrate;hydrochloride
PubChem CID67565293
Molecular FormulaC35H42Cl3N3O4
Molecular Weight675.10 g/mol
Exact Mass673.22
IUPAC Name4-benzyl-6-(3,4-dichlorophenyl)-6-ethyl-2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]morpholin-3-one;hydrate;hydrochloride
SMILESCCC1(c2ccc(Cl)c(Cl)c2)CN(Cc2ccccc2)C(=O)C(N2CCC(C(=O)N3CCCC3)(c3ccccc3)CC2)O1.Cl.O
InChIInChI=1S/C35H39Cl2N3O3.ClH.H2O/c1-2-35(28-15-16-29(36)30(37)23-28)25-40(24-26-11-5-3-6-12-26)31(41)32(43-35)38-21-17-34(18-22-38,27-13-7-4-8-14-27)33(42)39-19-9-10-20-39;;/h3-8,11-16,23,32H,2,9-10,17-22,24-25H2,1H3;1H;1H2
InChIKeyXWXRQSOUQZCGPS-UHFFFAOYSA-N
XLogP6.24
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.10
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-benzyl-6-(3,4-dichlorophenyl)-6-ethyl-2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]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

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-(3,4-dichlorophenyl)-6-ethyl-2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]morpholin-3-one;hydrate;hydrochloride?
The IUPAC name of 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) is 4-benzyl-6-(3,4-dichlorophenyl)-6-ethyl-2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]morpholin-3-one;hydrate;hydrochloride.
What is the SMILES notation for 4-benzyl-6-(3,4-dichlorophenyl)-6-ethyl-2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]morpholin-3-one;hydrate;hydrochloride?
The canonical SMILES for 4-benzyl-6-(3,4-dichlorophenyl)-6-ethyl-2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]morpholin-3-one;hydrate;hydrochloride is CCC1(c2ccc(Cl)c(Cl)c2)CN(Cc2ccccc2)C(=O)C(N2CCC(C(=O)N3CCCC3)(c3ccccc3)CC2)O1.Cl.O.
What is the InChIKey of 4-benzyl-6-(3,4-dichlorophenyl)-6-ethyl-2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]morpholin-3-one;hydrate;hydrochloride?
The InChIKey is XWXRQSOUQZCGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2N3O3.ClH.H2O/c1-2-35(28-15-16-29(36)30(37)23-28)25-40(24-26-11-5-3-6-12-26)31(41)32(43-35)38-21-17-34(18-22-38,27-13-7-4-8-14-27)33(42)39-19-9-10-20-39;;/h3-8,11-16,23,32H,2,9-10,17-22,24-25H2,1H3;1H;1H2.
What are the key properties of 4-benzyl-6-(3,4-dichlorophenyl)-6-ethyl-2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]morpholin-3-one;hydrate;hydrochloride?
4-benzyl-6-(3,4-dichlorophenyl)-6-ethyl-2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]morpholin-3-one;hydrate;hydrochloride has a molecular weight of 675.10 g/mol, XLogP of 6.24, 7 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-ethyl-2-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]morpholin-3-one;hydrate;hydrochloride is sourced from PubChem (CID 67565293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).