3-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide

C23H17Cl2N3O3 — CID 91574789

IUPAC3-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide
SMILESO=C(NCc1ccncc1)c1ccc2[nH]c(=O)c(Cc3ccc(Cl)c(Cl)c3)c(O)c2c1
InChIInChI=1S/C23H17Cl2N3O3/c24-18-3-1-14(10-19(18)25)9-17-21(29)16-11-15(2-4-20(16)28-23(17)31)22(30)27-12-13-5-7-26-8-6-13/h1-8,10-11H,9,12H2,(H,27,30)(H2,28,29,31)
InChIKeyLRTORLWWXVMQAC-UHFFFAOYSA-N
MW454.31 g/mol
LogP4.46
Rot. Bonds5

About 3-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide

3-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide (PubChem CID 91574789) has the molecular formula C23H17Cl2N3O3 and a molecular weight of 454.31 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide
PubChem CID91574789
Molecular FormulaC23H17Cl2N3O3
Molecular Weight454.31 g/mol
Exact Mass453.06
IUPAC Name3-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide
SMILESO=C(NCc1ccncc1)c1ccc2[nH]c(=O)c(Cc3ccc(Cl)c(Cl)c3)c(O)c2c1
InChIInChI=1S/C23H17Cl2N3O3/c24-18-3-1-14(10-19(18)25)9-17-21(29)16-11-15(2-4-20(16)28-23(17)31)22(30)27-12-13-5-7-26-8-6-13/h1-8,10-11H,9,12H2,(H,27,30)(H2,28,29,31)
InChIKeyLRTORLWWXVMQAC-UHFFFAOYSA-N
XLogP4.46
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide
CID 91565875
4-hydroxy-2-oxo-N-(pyridin-4-ylmethyl)-1H-quinoline-3-carboxamide
CID 54706702
4-bromo-3-chloro-N-(pyridin-4-ylmethyl)benzamide
CID 80948919
N-[(4-pyridin-4-ylphenyl)methyl]-9H-carbazole-2-carboxamide
CID 134144670
N-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide
CID 62311218
N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]pyridine-4-carboxamide;hydrochloride
CID 110785256
2-(4-amino-3,5-dichlorophenyl)-N-benzyl-3-hydroxy-4-oxo-1H-quinoline-6-carboxamide
CID 52912342
3-chloro-4-methoxy-N-(pyridin-4-ylmethyl)benzamide
CID 6472060
3,5-dioxo-N-(pyridin-4-ylmethyl)-2H-1,2,4-triazine-6-carboxamide
CID 110701992
4-chloro-3-fluoro-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]benzamide
CID 75454611
3,4-dichloro-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]benzamide
CID 110786732
4-chloro-3-piperidin-1-ylsulfonyl-N-(pyridin-4-ylmethyl)benzamide
CID 2524943

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide (CID 91574789) is 3-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide is O=C(NCc1ccncc1)c1ccc2[nH]c(=O)c(Cc3ccc(Cl)c(Cl)c3)c(O)c2c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide?
The InChIKey is LRTORLWWXVMQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3/c24-18-3-1-14(10-19(18)25)9-17-21(29)16-11-15(2-4-20(16)28-23(17)31)22(30)27-12-13-5-7-26-8-6-13/h1-8,10-11H,9,12H2,(H,27,30)(H2,28,29,31).
What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide?
3-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide has a molecular weight of 454.31 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide is sourced from PubChem (CID 91574789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).