3-[(3R)-3-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one

C25H22ClN3O3 — CID 54747487

IUPAC3-[(3R)-3-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
SMILESCn1c(=O)c(C(=O)C[C@@H](NCc2ccncc2)c2ccc(Cl)cc2)c(O)c2ccccc21
InChIInChI=1S/C25H22ClN3O3/c1-29-21-5-3-2-4-19(21)24(31)23(25(29)32)22(30)14-20(17-6-8-18(26)9-7-17)28-15-16-10-12-27-13-11-16/h2-13,20,28,31H,14-15H2,1H3/t20-/m1/s1
InChIKeyCEBRAOURJRYCFQ-HXUWFJFHSA-N
MW447.92 g/mol
LogP4.40
Rot. Bonds7

About 3-[(3R)-3-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one

3-[(3R)-3-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one (PubChem CID 54747487) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is 3-[(3R)-3-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[(3R)-3-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
PubChem CID54747487
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Name3-[(3R)-3-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
SMILESCn1c(=O)c(C(=O)C[C@@H](NCc2ccncc2)c2ccc(Cl)cc2)c(O)c2ccccc21
InChIInChI=1S/C25H22ClN3O3/c1-29-21-5-3-2-4-19(21)24(31)23(25(29)32)22(30)14-20(17-6-8-18(26)9-7-17)28-15-16-10-12-27-13-11-16/h2-13,20,28,31H,14-15H2,1H3/t20-/m1/s1
InChIKeyCEBRAOURJRYCFQ-HXUWFJFHSA-N
XLogP4.40
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3S)-3-[4-(dimethylamino)phenyl]-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747486
3-[3-(furan-2-yl)-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54678179
3-[(3S)-3-amino-3-(4-chlorophenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747502
3-[(3S)-3-(4-aminoanilino)-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54693977
3-[(3S)-3-amino-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747504
3-[3-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54710538
4-hydroxy-3-[(3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(1,3-thiazol-2-ylamino)propanoyl]-1-methylquinolin-2-one
CID 54693990
(3R)-3-acetamido-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 51980916
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
4-hydroxy-3-[3-(2-hydroxyphenyl)-3-(N-phenylanilino)propanoyl]-1-methylquinolin-2-one
CID 54697106
(3R)-3-(1-benzylindol-3-yl)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 98926923
3-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(3-nitroanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747515

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
The IUPAC name of 3-[(3R)-3-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one (CID 54747487) is 3-[(3R)-3-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one.
What is the SMILES notation for 3-[(3R)-3-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
The canonical SMILES for 3-[(3R)-3-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one is Cn1c(=O)c(C(=O)C[C@@H](NCc2ccncc2)c2ccc(Cl)cc2)c(O)c2ccccc21.
What is the InChIKey of 3-[(3R)-3-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
The InChIKey is CEBRAOURJRYCFQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-29-21-5-3-2-4-19(21)24(31)23(25(29)32)22(30)14-20(17-6-8-18(26)9-7-17)28-15-16-10-12-27-13-11-16/h2-13,20,28,31H,14-15H2,1H3/t20-/m1/s1.
What are the key properties of 3-[(3R)-3-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one?
3-[(3R)-3-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one has a molecular weight of 447.92 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)propanoyl]-4-hydroxy-1-methylquinolin-2-one is sourced from PubChem (CID 54747487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).