[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1-hydroxyquinolin-1-ium-6-yl)methanone

C28H32Cl2N3O3+ — CID 59265755

IUPAC[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1-hydroxyquinolin-1-ium-6-yl)methanone
SMILESCO[C@@H]1CN(C2CCN(C(=O)c3ccc4c(ccc[n+]4O)c3)CC2)CCC1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H32Cl2N3O3/c1-36-27-18-32(12-8-21(27)15-19-4-6-24(29)25(30)16-19)23-9-13-31(14-10-23)28(34)22-5-7-26-20(17-22)3-2-11-33(26)35/h2-7,11,16-17,21,23,27,35H,8-10,12-15,18H2,1H3/q+1/t21?,27-/m1/s1
InChIKeyZNSLIAWIALLZPZ-IAIRZMIISA-N
MW529.49 g/mol
LogP4.86
Rot. Bonds5

About [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1-hydroxyquinolin-1-ium-6-yl)methanone

[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1-hydroxyquinolin-1-ium-6-yl)methanone (PubChem CID 59265755) has the molecular formula C28H32Cl2N3O3+ and a molecular weight of 529.49 g/mol. Its IUPAC name is [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1-hydroxyquinolin-1-ium-6-yl)methanone.

Molecular Properties

Compound Name[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1-hydroxyquinolin-1-ium-6-yl)methanone
PubChem CID59265755
Molecular FormulaC28H32Cl2N3O3+
Molecular Weight529.49 g/mol
Exact Mass528.18
IUPAC Name[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1-hydroxyquinolin-1-ium-6-yl)methanone
SMILESCO[C@@H]1CN(C2CCN(C(=O)c3ccc4c(ccc[n+]4O)c3)CC2)CCC1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H32Cl2N3O3/c1-36-27-18-32(12-8-21(27)15-19-4-6-24(29)25(30)16-19)23-9-13-31(14-10-23)28(34)22-5-7-26-20(17-22)3-2-11-33(26)35/h2-7,11,16-17,21,23,27,35H,8-10,12-15,18H2,1H3/q+1/t21?,27-/m1/s1
InChIKeyZNSLIAWIALLZPZ-IAIRZMIISA-N
XLogP4.86
TPSA56.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1-hydroxyquinolin-1-ium-6-yl)methanone?
The IUPAC name of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1-hydroxyquinolin-1-ium-6-yl)methanone (CID 59265755) is [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1-hydroxyquinolin-1-ium-6-yl)methanone.
What is the SMILES notation for [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1-hydroxyquinolin-1-ium-6-yl)methanone?
The canonical SMILES for [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1-hydroxyquinolin-1-ium-6-yl)methanone is CO[C@@H]1CN(C2CCN(C(=O)c3ccc4c(ccc[n+]4O)c3)CC2)CCC1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1-hydroxyquinolin-1-ium-6-yl)methanone?
The InChIKey is ZNSLIAWIALLZPZ-IAIRZMIISA-N. The full InChI is InChI=1S/C28H32Cl2N3O3/c1-36-27-18-32(12-8-21(27)15-19-4-6-24(29)25(30)16-19)23-9-13-31(14-10-23)28(34)22-5-7-26-20(17-22)3-2-11-33(26)35/h2-7,11,16-17,21,23,27,35H,8-10,12-15,18H2,1H3/q+1/t21?,27-/m1/s1.
What are the key properties of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1-hydroxyquinolin-1-ium-6-yl)methanone?
[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1-hydroxyquinolin-1-ium-6-yl)methanone has a molecular weight of 529.49 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1-hydroxyquinolin-1-ium-6-yl)methanone is sourced from PubChem (CID 59265755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).