N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2-methylpropanamide

C25H31N3O6 — CID 21326372

IUPACN-[5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(OCC(O)CNCCc2ccc3c(c2)OCO3)c2c1NC(=O)CC2
InChIInChI=1S/C25H31N3O6/c1-15(2)25(31)27-19-5-7-20(18-4-8-23(30)28-24(18)19)32-13-17(29)12-26-10-9-16-3-6-21-22(11-16)34-14-33-21/h3,5-7,11,15,17,26,29H,4,8-10,12-14H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyTWTDDLSHICLSNS-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.47
Rot. Bonds10

About N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2-methylpropanamide

N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2-methylpropanamide (PubChem CID 21326372) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2-methylpropanamide
PubChem CID21326372
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC NameN-[5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(OCC(O)CNCCc2ccc3c(c2)OCO3)c2c1NC(=O)CC2
InChIInChI=1S/C25H31N3O6/c1-15(2)25(31)27-19-5-7-20(18-4-8-23(30)28-24(18)19)32-13-17(29)12-26-10-9-16-3-6-21-22(11-16)34-14-33-21/h3,5-7,11,15,17,26,29H,4,8-10,12-14H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyTWTDDLSHICLSNS-UHFFFAOYSA-N
XLogP2.47
TPSA118.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]carbamate;hydrochloride
CID 21326405
5-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-hydroxypropoxy]-8-pent-4-ynoxy-3,4-dihydro-1H-quinolin-2-one
CID 20570344
4-[[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]oxy]butanamide
CID 20570412
4-[2-[[3-[[8-(carbamoylamino)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide
CID 21326387
5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-pent-2-ynoxy-3,4-dihydro-1H-quinolin-2-one
CID 20570428
5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-8-(2-methyl-3-oxoheptan-4-yl)oxy-1H-quinolin-2-one
CID 20570332
8-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one
CID 70473425
bis[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[[8-(2-methoxyethoxy)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propan-2-yl] (Z)-but-2-enedioate
CID 88771503
4-[2-[[2-hydroxy-3-[[8-[(4-methylphenyl)sulfonylamino]-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propyl]amino]ethoxy]benzamide
CID 21326346
N-[4-[2-[2-[[[2-hydroxy-3-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]methyl]phenyl]ethyl]phenyl]methanesulfonamide
CID 67838457
4-[4-[2-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide
CID 10232593
5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-8-(2-oxobutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 20570364

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2-methylpropanamide?
The IUPAC name of N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2-methylpropanamide (CID 21326372) is N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2-methylpropanamide?
The canonical SMILES for N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(OCC(O)CNCCc2ccc3c(c2)OCO3)c2c1NC(=O)CC2.
What is the InChIKey of N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2-methylpropanamide?
The InChIKey is TWTDDLSHICLSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-15(2)25(31)27-19-5-7-20(18-4-8-23(30)28-24(18)19)32-13-17(29)12-26-10-9-16-3-6-21-22(11-16)34-14-33-21/h3,5-7,11,15,17,26,29H,4,8-10,12-14H2,1-2H3,(H,27,31)(H,28,30).
What are the key properties of N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2-methylpropanamide?
N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2-methylpropanamide has a molecular weight of 469.54 g/mol, XLogP of 2.47, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2-methylpropanamide is sourced from PubChem (CID 21326372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).