3-[(3S)-3-[4-(dimethylamino)phenyl]-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one

C27H28N4O3 — CID 54747486

IUPAC3-[(3S)-3-[4-(dimethylamino)phenyl]-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
SMILESCN(C)c1ccc([C@H](CC(=O)c2c(O)c3ccccc3n(C)c2=O)NCc2ccncc2)cc1
InChIInChI=1S/C27H28N4O3/c1-30(2)20-10-8-19(9-11-20)22(29-17-18-12-14-28-15-13-18)16-24(32)25-26(33)21-6-4-5-7-23(21)31(3)27(25)34/h4-15,22,29,33H,16-17H2,1-3H3/t22-/m0/s1
InChIKeyARHZOUXURPKNGE-QFIPXVFZSA-N
MW456.55 g/mol
LogP3.81
Rot. Bonds8

About 3-[(3S)-3-[4-(dimethylamino)phenyl]-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one

3-[(3S)-3-[4-(dimethylamino)phenyl]-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one (PubChem CID 54747486) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-[(3S)-3-[4-(dimethylamino)phenyl]-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[(3S)-3-[4-(dimethylamino)phenyl]-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
PubChem CID54747486
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name3-[(3S)-3-[4-(dimethylamino)phenyl]-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
SMILESCN(C)c1ccc([C@H](CC(=O)c2c(O)c3ccccc3n(C)c2=O)NCc2ccncc2)cc1
InChIInChI=1S/C27H28N4O3/c1-30(2)20-10-8-19(9-11-20)22(29-17-18-12-14-28-15-13-18)16-24(32)25-26(33)21-6-4-5-7-23(21)31(3)27(25)34/h4-15,22,29,33H,16-17H2,1-3H3/t22-/m0/s1
InChIKeyARHZOUXURPKNGE-QFIPXVFZSA-N
XLogP3.81
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[(3R)-3-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747487
3-[3-(furan-2-yl)-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54678179
3-[[4-(dimethylamino)phenyl]methyl]-4-hydroxy-1-methylquinolin-2-one
CID 54707812
3-[(3S)-3-(4-aminoanilino)-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54693977
3-[3-(furan-2-yl)-3-[4-[hydroxy(oxido)amino]anilino]propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 163141526
4-hydroxy-3-[3-(2-hydroxyphenyl)-3-(N-phenylanilino)propanoyl]-1-methylquinolin-2-one
CID 54697106
3-[(3S)-3-amino-3-(4-chlorophenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747502
3-[3-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54710538
4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide
CID 163159733
3-[(3S)-3-amino-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747504
3-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(3-nitroanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747515
3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54740664

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[4-(dimethylamino)phenyl]-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
The IUPAC name of 3-[(3S)-3-[4-(dimethylamino)phenyl]-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one (CID 54747486) is 3-[(3S)-3-[4-(dimethylamino)phenyl]-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one.
What is the SMILES notation for 3-[(3S)-3-[4-(dimethylamino)phenyl]-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
The canonical SMILES for 3-[(3S)-3-[4-(dimethylamino)phenyl]-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one is CN(C)c1ccc([C@H](CC(=O)c2c(O)c3ccccc3n(C)c2=O)NCc2ccncc2)cc1.
What is the InChIKey of 3-[(3S)-3-[4-(dimethylamino)phenyl]-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
The InChIKey is ARHZOUXURPKNGE-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-30(2)20-10-8-19(9-11-20)22(29-17-18-12-14-28-15-13-18)16-24(32)25-26(33)21-6-4-5-7-23(21)31(3)27(25)34/h4-15,22,29,33H,16-17H2,1-3H3/t22-/m0/s1.
What are the key properties of 3-[(3S)-3-[4-(dimethylamino)phenyl]-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
3-[(3S)-3-[4-(dimethylamino)phenyl]-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one has a molecular weight of 456.55 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[4-(dimethylamino)phenyl]-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one is sourced from PubChem (CID 54747486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).