[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-ethyl-2-propylquinoline-4-carboxylate

C26H28N2O5 — CID 4253812

IUPAC[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-ethyl-2-propylquinoline-4-carboxylate
SMILESCCCc1nc2ccccc2c(C(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)c1CC
InChIInChI=1S/C26H28N2O5/c1-4-8-20-18(5-2)24(19-9-6-7-10-21(19)28-20)26(30)33-16(3)25(29)27-14-17-11-12-22-23(13-17)32-15-31-22/h6-7,9-13,16H,4-5,8,14-15H2,1-3H3,(H,27,29)
InChIKeyFVHWJTYITZEMJO-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.34
Rot. Bonds8

About [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-ethyl-2-propylquinoline-4-carboxylate

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-ethyl-2-propylquinoline-4-carboxylate (PubChem CID 4253812) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-ethyl-2-propylquinoline-4-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-ethyl-2-propylquinoline-4-carboxylate
PubChem CID4253812
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-ethyl-2-propylquinoline-4-carboxylate
SMILESCCCc1nc2ccccc2c(C(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)c1CC
InChIInChI=1S/C26H28N2O5/c1-4-8-20-18(5-2)24(19-9-6-7-10-21(19)28-20)26(30)33-16(3)25(29)27-14-17-11-12-22-23(13-17)32-15-31-22/h6-7,9-13,16H,4-5,8,14-15H2,1-3H3,(H,27,29)
InChIKeyFVHWJTYITZEMJO-UHFFFAOYSA-N
XLogP4.34
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dimethoxy-N-[(2-methylquinolin-4-yl)methyl]benzamide
CID 1504527
2-(3,4-dimethoxyphenyl)-N-(2-furylmethyl)-4-quinolinecarboxamide
CID 1009671
N-cyclopentyl-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 1223033
[2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl] quinoline-2-carboxylate
CID 2347318
(2-Morpholin-4-yl-2-oxoethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2358377
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylquinoline-4-carboxamide
CID 3914317
[2-(3,4-Dimethoxyphenyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 4334700
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone
CID 4868821
2-((2-(3,4-Dimethoxyphenyl)ethyl)amino)-2-oxoethyl 1H-indole-3-acetate
CID 7960323
2-(1,3-benzodioxol-5-yl)-N-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)quinoline-4-carboxamide
CID 1222713
N-[(2-methyl-4-quinolinyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 1504333
2-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 2930838

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-ethyl-2-propylquinoline-4-carboxylate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-ethyl-2-propylquinoline-4-carboxylate (CID 4253812) is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-ethyl-2-propylquinoline-4-carboxylate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-ethyl-2-propylquinoline-4-carboxylate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-ethyl-2-propylquinoline-4-carboxylate is CCCc1nc2ccccc2c(C(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)c1CC.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-ethyl-2-propylquinoline-4-carboxylate?
The InChIKey is FVHWJTYITZEMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-4-8-20-18(5-2)24(19-9-6-7-10-21(19)28-20)26(30)33-16(3)25(29)27-14-17-11-12-22-23(13-17)32-15-31-22/h6-7,9-13,16H,4-5,8,14-15H2,1-3H3,(H,27,29).
What are the key properties of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-ethyl-2-propylquinoline-4-carboxylate?
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-ethyl-2-propylquinoline-4-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-ethyl-2-propylquinoline-4-carboxylate is sourced from PubChem (CID 4253812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).