N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide

C25H29N3O4 — CID 86938599

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
SMILESCC1(C)CC(=O)c2cc(C(=O)NCCCC(=O)N3CCc4ccccc4C3)c(=O)[nH]c2C1
InChIInChI=1S/C25H29N3O4/c1-25(2)13-20-18(21(29)14-25)12-19(24(32)27-20)23(31)26-10-5-8-22(30)28-11-9-16-6-3-4-7-17(16)15-28/h3-4,6-7,12H,5,8-11,13-15H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyAOXXPBLEBICUKW-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.62
Rot. Bonds5

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide (PubChem CID 86938599) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
PubChem CID86938599
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
SMILESCC1(C)CC(=O)c2cc(C(=O)NCCCC(=O)N3CCc4ccccc4C3)c(=O)[nH]c2C1
InChIInChI=1S/C25H29N3O4/c1-25(2)13-20-18(21(29)14-25)12-19(24(32)27-20)23(31)26-10-5-8-22(30)28-11-9-16-6-3-4-7-17(16)15-28/h3-4,6-7,12H,5,8-11,13-15H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyAOXXPBLEBICUKW-UHFFFAOYSA-N
XLogP2.62
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide with MolForge

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Related Compounds

7,7-dimethyl-2,5-dioxo-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,8-dihydro-1H-quinoline-3-carboxamide
CID 56561600
7,7-dimethyl-2,5-dioxo-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-6,8-dihydro-1H-quinoline-3-carboxamide
CID 56565251
2-[cyclopropanecarbonyl(methyl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 86938845
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-phenoxybenzamide
CID 86938660
N-[2-(4-bromophenyl)-2-methylpropyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
CID 56565317
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide
CID 35811729
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(phenoxymethyl)benzamide
CID 86938722
7,7-dimethyl-2,5-dioxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-6,8-dihydro-1H-quinoline-3-carboxamide
CID 56565515
7,7-dimethyl-3-(piperidine-1-carbonyl)-6,8-dihydro-1H-quinoline-2,5-dione
CID 17020151
N-[(2-bromo-5-fluorophenyl)methyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
CID 56565456
N-(3-fluorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
CID 22426570
N-(1,3-benzodioxol-5-ylmethyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
CID 66495485

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide (CID 86938599) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide is CC1(C)CC(=O)c2cc(C(=O)NCCCC(=O)N3CCc4ccccc4C3)c(=O)[nH]c2C1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?
The InChIKey is AOXXPBLEBICUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-25(2)13-20-18(21(29)14-25)12-19(24(32)27-20)23(31)26-10-5-8-22(30)28-11-9-16-6-3-4-7-17(16)15-28/h3-4,6-7,12H,5,8-11,13-15H2,1-2H3,(H,26,31)(H,27,32).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 86938599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).