2-(3-aminopiperidin-1-yl)-N-[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]acetamide

C24H25ClN4O4 — CID 171434000

IUPAC2-(3-aminopiperidin-1-yl)-N-[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]acetamide
SMILESNC1CCCN(CC(=O)NC(c2ccc3c(c2)OCO3)c2cc(Cl)c3cccnc3c2O)C1
InChIInChI=1S/C24H25ClN4O4/c25-18-10-17(24(31)23-16(18)4-1-7-27-23)22(14-5-6-19-20(9-14)33-13-32-19)28-21(30)12-29-8-2-3-15(26)11-29/h1,4-7,9-10,15,22,31H,2-3,8,11-13,26H2,(H,28,30)
InChIKeyTWVGMYQXOZDEJT-UHFFFAOYSA-N
MW468.94 g/mol
LogP2.95
Rot. Bonds5

About 2-(3-aminopiperidin-1-yl)-N-[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]acetamide

2-(3-aminopiperidin-1-yl)-N-[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]acetamide (PubChem CID 171434000) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-N-[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-aminopiperidin-1-yl)-N-[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]acetamide
PubChem CID171434000
Molecular FormulaC24H25ClN4O4
Molecular Weight468.94 g/mol
Exact Mass468.16
IUPAC Name2-(3-aminopiperidin-1-yl)-N-[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]acetamide
SMILESNC1CCCN(CC(=O)NC(c2ccc3c(c2)OCO3)c2cc(Cl)c3cccnc3c2O)C1
InChIInChI=1S/C24H25ClN4O4/c25-18-10-17(24(31)23-16(18)4-1-7-27-23)22(14-5-6-19-20(9-14)33-13-32-19)28-21(30)12-29-8-2-3-15(26)11-29/h1,4-7,9-10,15,22,31H,2-3,8,11-13,26H2,(H,28,30)
InChIKeyTWVGMYQXOZDEJT-UHFFFAOYSA-N
XLogP2.95
TPSA109.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R)-1-[2-[[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]amino]-2-oxoethyl]-4-fluoropyrrolidin-3-yl]carbamic acid
CID 174225121
N-[1,3-benzodioxol-5-yl-(5-bromo-8-hydroxyquinolin-7-yl)methyl]butanamide
CID 164865661
N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide
CID 2054419
N-[1,3-benzodioxol-4-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide
CID 67171329
N-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-3-ylmethyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide
CID 164865586
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]-2-methylpropanamide
CID 3138762
N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide
CID 1084497
2-chloro-N-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-3-ylmethyl]acetamide
CID 164865635
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-chlorophenyl)methyl]acetamide
CID 3136129
N-[(5-chloro-8-hydroxyquinolin-7-yl)-phenylmethyl]benzamide
CID 24958912
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]-2-phenoxyacetamide;N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]-2-phenoxyacetamide
CID 161339041
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3-fluorophenyl)methyl]-2-pyridin-3-yloxyacetamide
CID 24961465

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopiperidin-1-yl)-N-[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]acetamide?
The IUPAC name of 2-(3-aminopiperidin-1-yl)-N-[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]acetamide (CID 171434000) is 2-(3-aminopiperidin-1-yl)-N-[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]acetamide.
What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-N-[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]acetamide?
The canonical SMILES for 2-(3-aminopiperidin-1-yl)-N-[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]acetamide is NC1CCCN(CC(=O)NC(c2ccc3c(c2)OCO3)c2cc(Cl)c3cccnc3c2O)C1.
What is the InChIKey of 2-(3-aminopiperidin-1-yl)-N-[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]acetamide?
The InChIKey is TWVGMYQXOZDEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c25-18-10-17(24(31)23-16(18)4-1-7-27-23)22(14-5-6-19-20(9-14)33-13-32-19)28-21(30)12-29-8-2-3-15(26)11-29/h1,4-7,9-10,15,22,31H,2-3,8,11-13,26H2,(H,28,30).
What are the key properties of 2-(3-aminopiperidin-1-yl)-N-[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]acetamide?
2-(3-aminopiperidin-1-yl)-N-[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]acetamide has a molecular weight of 468.94 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopiperidin-1-yl)-N-[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]acetamide is sourced from PubChem (CID 171434000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).