N-(5-bromo-2-pyridinyl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide

C30H28BrN3O4 — CID 4748851

IUPACN-(5-bromo-2-pyridinyl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=CCCC(=O)C32)cc1COc1ccccc1
InChIInChI=1S/C30H28BrN3O4/c1-18-27(30(36)34-26-14-12-21(31)16-32-26)28(29-23(33-18)9-6-10-24(29)35)19-11-13-25(37-2)20(15-19)17-38-22-7-4-3-5-8-22/h3-5,7-9,11-16,28-29,33H,6,10,17H2,1-2H3,(H,32,34,36)
InChIKeyHOPSIDCGIGWKOU-UHFFFAOYSA-N
MW574.48 g/mol
LogP5.89
Rot. Bonds7

About N-(5-bromo-2-pyridinyl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide

N-(5-bromo-2-pyridinyl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 4748851) has the molecular formula C30H28BrN3O4 and a molecular weight of 574.48 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID4748851
Molecular FormulaC30H28BrN3O4
Molecular Weight574.48 g/mol
Exact Mass573.13
IUPAC NameN-(5-bromo-2-pyridinyl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=CCCC(=O)C32)cc1COc1ccccc1
InChIInChI=1S/C30H28BrN3O4/c1-18-27(30(36)34-26-14-12-21(31)16-32-26)28(29-23(33-18)9-6-10-24(29)35)19-11-13-25(37-2)20(15-19)17-38-22-7-4-3-5-8-22/h3-5,7-9,11-16,28-29,33H,6,10,17H2,1-2H3,(H,32,34,36)
InChIKeyHOPSIDCGIGWKOU-UHFFFAOYSA-N
XLogP5.89
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.48
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(5-bromo-2-pyridinyl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
CID 4749971
4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
CID 4749027
4-[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
CID 4750062
ethyl 4-[3-methoxy-4-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4747969
4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2,7,7-trimethyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide
CID 4748659
methyl 4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4284679
methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4747939
(4R)-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 99657056
4-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-N-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxamide
CID 4749766
N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
CID 4748751
cyclohexyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5069321
cyclohexyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4118899

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide (CID 4748851) is N-(5-bromo-2-pyridinyl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide is COc1ccc(C2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=CCCC(=O)C32)cc1COc1ccccc1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is HOPSIDCGIGWKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrN3O4/c1-18-27(30(36)34-26-14-12-21(31)16-32-26)28(29-23(33-18)9-6-10-24(29)35)19-11-13-25(37-2)20(15-19)17-38-22-7-4-3-5-8-22/h3-5,7-9,11-16,28-29,33H,6,10,17H2,1-2H3,(H,32,34,36).
What are the key properties of N-(5-bromo-2-pyridinyl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide?
N-(5-bromo-2-pyridinyl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 574.48 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 4748851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).