N-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzamide

C26H26N4O3 — CID 23914110

IUPACN-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzamide
SMILESCOc1cccc(C2C(C#N)=C(N)N(NC(=O)c3ccccc3)C3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C26H26N4O3/c1-26(2)13-20-23(21(31)14-26)22(17-10-7-11-18(12-17)33-3)19(15-27)24(28)30(20)29-25(32)16-8-5-4-6-9-16/h4-12,22H,13-14,28H2,1-3H3,(H,29,32)
InChIKeyDAXPUDDYTFKJEQ-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.78
Rot. Bonds4

About N-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzamide

N-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzamide (PubChem CID 23914110) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzamide.

Molecular Properties

Compound NameN-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzamide
PubChem CID23914110
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC NameN-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzamide
SMILESCOc1cccc(C2C(C#N)=C(N)N(NC(=O)c3ccccc3)C3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C26H26N4O3/c1-26(2)13-20-23(21(31)14-26)22(17-10-7-11-18(12-17)33-3)19(15-27)24(28)30(20)29-25(32)16-8-5-4-6-9-16/h4-12,22H,13-14,28H2,1-3H3,(H,29,32)
InChIKeyDAXPUDDYTFKJEQ-UHFFFAOYSA-N
XLogP3.78
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzamide with MolForge

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Related Compounds

N-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzamide
CID 23914121
2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3862252
(4S)-2-amino-1-(2,6-difluorophenyl)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1045923
N-[2-amino-3-cyano-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]acetamide
CID 23969977
2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3822340
N-[2-amino-3-cyano-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]pyridine-3-carboxamide
CID 23742788
2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5322357
N-[2-amino-3-cyano-4-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-4-methylbenzamide
CID 23829934
4-nitro-N-[3,3,6,6-tetramethyl-1,8-dioxo-9-(3-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]benzamide
CID 70685402
N-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]pyridine-3-carboxamide
CID 23942098
2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
CID 23742618
(4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126138865

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzamide?
The IUPAC name of N-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzamide (CID 23914110) is N-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzamide.
What is the SMILES notation for N-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzamide?
The canonical SMILES for N-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzamide is COc1cccc(C2C(C#N)=C(N)N(NC(=O)c3ccccc3)C3=C2C(=O)CC(C)(C)C3)c1.
What is the InChIKey of N-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzamide?
The InChIKey is DAXPUDDYTFKJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-26(2)13-20-23(21(31)14-26)22(17-10-7-11-18(12-17)33-3)19(15-27)24(28)30(20)29-25(32)16-8-5-4-6-9-16/h4-12,22H,13-14,28H2,1-3H3,(H,29,32).
What are the key properties of N-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzamide?
N-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzamide has a molecular weight of 442.52 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzamide is sourced from PubChem (CID 23914110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).