N-[4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-4-oxo-1H-quinoline-2-carboxamide

C30H31N3O6 — CID 166624522

IUPACN-[4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-4-oxo-1H-quinoline-2-carboxamide
SMILESCOc1ccc(CNC(=O)C(O)C(Cc2ccccc2)NC(=O)c2[nH]c3ccccc3c(=O)c2C)cc1OC
InChIInChI=1S/C30H31N3O6/c1-18-26(32-22-12-8-7-11-21(22)27(18)34)29(36)33-23(15-19-9-5-4-6-10-19)28(35)30(37)31-17-20-13-14-24(38-2)25(16-20)39-3/h4-14,16,23,28,35H,15,17H2,1-3H3,(H,31,37)(H,32,34)(H,33,36)
InChIKeyACHQQLLZVAFXQG-UHFFFAOYSA-N
MW529.59 g/mol
LogP2.87
Rot. Bonds10

About N-[4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-4-oxo-1H-quinoline-2-carboxamide

N-[4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-4-oxo-1H-quinoline-2-carboxamide (PubChem CID 166624522) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is N-[4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-4-oxo-1H-quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-4-oxo-1H-quinoline-2-carboxamide
PubChem CID166624522
Molecular FormulaC30H31N3O6
Molecular Weight529.59 g/mol
Exact Mass529.22
IUPAC NameN-[4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-4-oxo-1H-quinoline-2-carboxamide
SMILESCOc1ccc(CNC(=O)C(O)C(Cc2ccccc2)NC(=O)c2[nH]c3ccccc3c(=O)c2C)cc1OC
InChIInChI=1S/C30H31N3O6/c1-18-26(32-22-12-8-7-11-21(22)27(18)34)29(36)33-23(15-19-9-5-4-6-10-19)28(35)30(37)31-17-20-13-14-24(38-2)25(16-20)39-3/h4-14,16,23,28,35H,15,17H2,1-3H3,(H,31,37)(H,32,34)(H,33,36)
InChIKeyACHQQLLZVAFXQG-UHFFFAOYSA-N
XLogP2.87
TPSA129.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide
CID 42597317
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
N-[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide
CID 142682866
[(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid
CID 70204739
N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-7-(methoxymethoxy)-3-methyl-4-oxochromene-2-carboxamide
CID 170457534
4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4883303
methyl 5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27647414
N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-1H-indol-3-yl)cyclopropane-1-carboxamide
CID 113211726
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 55420565
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
3-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methyl-1H-indol-3-yl)propanamide
CID 112527043
[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(propylamino)butan-2-yl]carbamic acid
CID 90717635

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-4-oxo-1H-quinoline-2-carboxamide?
The IUPAC name of N-[4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-4-oxo-1H-quinoline-2-carboxamide (CID 166624522) is N-[4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-4-oxo-1H-quinoline-2-carboxamide.
What is the SMILES notation for N-[4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-4-oxo-1H-quinoline-2-carboxamide?
The canonical SMILES for N-[4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-4-oxo-1H-quinoline-2-carboxamide is COc1ccc(CNC(=O)C(O)C(Cc2ccccc2)NC(=O)c2[nH]c3ccccc3c(=O)c2C)cc1OC.
What is the InChIKey of N-[4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-4-oxo-1H-quinoline-2-carboxamide?
The InChIKey is ACHQQLLZVAFXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6/c1-18-26(32-22-12-8-7-11-21(22)27(18)34)29(36)33-23(15-19-9-5-4-6-10-19)28(35)30(37)31-17-20-13-14-24(38-2)25(16-20)39-3/h4-14,16,23,28,35H,15,17H2,1-3H3,(H,31,37)(H,32,34)(H,33,36).
What are the key properties of N-[4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-4-oxo-1H-quinoline-2-carboxamide?
N-[4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-4-oxo-1H-quinoline-2-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 2.87, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-4-oxo-1H-quinoline-2-carboxamide is sourced from PubChem (CID 166624522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).