5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-8-(2-methyl-3-oxoheptan-4-yl)oxy-1H-quinolin-2-one

C29H36N2O7 — CID 20570332

IUPAC5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-8-(2-methyl-3-oxoheptan-4-yl)oxy-1H-quinolin-2-one
SMILESCCCC(Oc1ccc(OCC(O)CNCCc2ccc3c(c2)OCO3)c2ccc(=O)[nH]c12)C(=O)C(C)C
InChIInChI=1S/C29H36N2O7/c1-4-5-25(29(34)18(2)3)38-24-10-9-22(21-7-11-27(33)31-28(21)24)35-16-20(32)15-30-13-12-19-6-8-23-26(14-19)37-17-36-23/h6-11,14,18,20,25,30,32H,4-5,12-13,15-17H2,1-3H3,(H,31,33)
InChIKeyIXEWEPKMIAZKIT-UHFFFAOYSA-N
MW524.61 g/mol
LogP3.60
Rot. Bonds14

About 5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-8-(2-methyl-3-oxoheptan-4-yl)oxy-1H-quinolin-2-one

5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-8-(2-methyl-3-oxoheptan-4-yl)oxy-1H-quinolin-2-one (PubChem CID 20570332) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is 5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-8-(2-methyl-3-oxoheptan-4-yl)oxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-8-(2-methyl-3-oxoheptan-4-yl)oxy-1H-quinolin-2-one
PubChem CID20570332
Molecular FormulaC29H36N2O7
Molecular Weight524.61 g/mol
Exact Mass524.25
IUPAC Name5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-8-(2-methyl-3-oxoheptan-4-yl)oxy-1H-quinolin-2-one
SMILESCCCC(Oc1ccc(OCC(O)CNCCc2ccc3c(c2)OCO3)c2ccc(=O)[nH]c12)C(=O)C(C)C
InChIInChI=1S/C29H36N2O7/c1-4-5-25(29(34)18(2)3)38-24-10-9-22(21-7-11-27(33)31-28(21)24)35-16-20(32)15-30-13-12-19-6-8-23-26(14-19)37-17-36-23/h6-11,14,18,20,25,30,32H,4-5,12-13,15-17H2,1-3H3,(H,31,33)
InChIKeyIXEWEPKMIAZKIT-UHFFFAOYSA-N
XLogP3.60
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-(5-methylhex-2-ynoxy)-1H-quinolin-2-one
CID 20570436
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
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpentan-1-amine
CID 43093927
2-(1,3-benzodioxol-5-ylmethoxy)pentanoic acid
CID 83038249
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol
CID 60884759
7-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4,8-trimethylchromen-2-one;hydrochloride
CID 75366065
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
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine
CID 167488947
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide
CID 18159601
1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol
CID 107262785
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide
CID 115153791
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-8-(2-methyl-3-oxoheptan-4-yl)oxy-1H-quinolin-2-one?
The IUPAC name of 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) is 5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-8-(2-methyl-3-oxoheptan-4-yl)oxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-8-(2-methyl-3-oxoheptan-4-yl)oxy-1H-quinolin-2-one?
The canonical SMILES for 5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-8-(2-methyl-3-oxoheptan-4-yl)oxy-1H-quinolin-2-one is CCCC(Oc1ccc(OCC(O)CNCCc2ccc3c(c2)OCO3)c2ccc(=O)[nH]c12)C(=O)C(C)C.
What is the InChIKey of 5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-8-(2-methyl-3-oxoheptan-4-yl)oxy-1H-quinolin-2-one?
The InChIKey is IXEWEPKMIAZKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O7/c1-4-5-25(29(34)18(2)3)38-24-10-9-22(21-7-11-27(33)31-28(21)24)35-16-20(32)15-30-13-12-19-6-8-23-26(14-19)37-17-36-23/h6-11,14,18,20,25,30,32H,4-5,12-13,15-17H2,1-3H3,(H,31,33).
What are the key properties of 5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-8-(2-methyl-3-oxoheptan-4-yl)oxy-1H-quinolin-2-one?
5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-8-(2-methyl-3-oxoheptan-4-yl)oxy-1H-quinolin-2-one has a molecular weight of 524.61 g/mol, XLogP of 3.60, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-8-(2-methyl-3-oxoheptan-4-yl)oxy-1H-quinolin-2-one is sourced from PubChem (CID 20570332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).