1-[4-(3-aminoquinolin-2-yl)piperidin-1-yl]-2-hydroxy-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid

C28H31N3O9 — CID 171670553

IUPAC1-[4-(3-aminoquinolin-2-yl)piperidin-1-yl]-2-hydroxy-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNc1cc2ccccc2nc1C1CCN(C(=O)C(O)c2ccccc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H23N3O2.C6H8O7/c23-18-14-17-8-4-5-9-19(17)24-20(18)15-10-12-25(13-11-15)22(27)21(26)16-6-2-1-3-7-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-9,14-15,21,26H,10-13,23H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKJCXNDYDNAKKJV-UHFFFAOYSA-N
MW553.57 g/mol
LogP2.01
Rot. Bonds8

About 1-[4-(3-aminoquinolin-2-yl)piperidin-1-yl]-2-hydroxy-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid

1-[4-(3-aminoquinolin-2-yl)piperidin-1-yl]-2-hydroxy-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670553) has the molecular formula C28H31N3O9 and a molecular weight of 553.57 g/mol. Its IUPAC name is 1-[4-(3-aminoquinolin-2-yl)piperidin-1-yl]-2-hydroxy-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-[4-(3-aminoquinolin-2-yl)piperidin-1-yl]-2-hydroxy-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171670553
Molecular FormulaC28H31N3O9
Molecular Weight553.57 g/mol
Exact Mass553.21
IUPAC Name1-[4-(3-aminoquinolin-2-yl)piperidin-1-yl]-2-hydroxy-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNc1cc2ccccc2nc1C1CCN(C(=O)C(O)c2ccccc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H23N3O2.C6H8O7/c23-18-14-17-8-4-5-9-19(17)24-20(18)15-10-12-25(13-11-15)22(27)21(26)16-6-2-1-3-7-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-9,14-15,21,26H,10-13,23H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKJCXNDYDNAKKJV-UHFFFAOYSA-N
XLogP2.01
TPSA211.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.57
LogP ≤ 52.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminoquinolin-2-yl)piperidin-1-yl]-2-hydroxy-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-[4-(3-aminoquinolin-2-yl)piperidin-1-yl]-2-hydroxy-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670553) is 1-[4-(3-aminoquinolin-2-yl)piperidin-1-yl]-2-hydroxy-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-[4-(3-aminoquinolin-2-yl)piperidin-1-yl]-2-hydroxy-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-[4-(3-aminoquinolin-2-yl)piperidin-1-yl]-2-hydroxy-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid is Nc1cc2ccccc2nc1C1CCN(C(=O)C(O)c2ccccc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 1-[4-(3-aminoquinolin-2-yl)piperidin-1-yl]-2-hydroxy-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is KJCXNDYDNAKKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2.C6H8O7/c23-18-14-17-8-4-5-9-19(17)24-20(18)15-10-12-25(13-11-15)22(27)21(26)16-6-2-1-3-7-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-9,14-15,21,26H,10-13,23H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1-[4-(3-aminoquinolin-2-yl)piperidin-1-yl]-2-hydroxy-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
1-[4-(3-aminoquinolin-2-yl)piperidin-1-yl]-2-hydroxy-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 553.57 g/mol, XLogP of 2.01, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminoquinolin-2-yl)piperidin-1-yl]-2-hydroxy-2-phenylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).