[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate

C32H34N2O5 — CID 2103507

IUPAC[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate
SMILESCCCc1nc2ccccc2c(C(=O)OCC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)c1CC
InChIInChI=1S/C32H34N2O5/c1-5-11-26-23(6-2)31(24-12-7-8-13-27(24)33-26)32(36)38-19-28(35)25-16-20(3)34(21(25)4)17-22-18-37-29-14-9-10-15-30(29)39-22/h7-10,12-16,22H,5-6,11,17-19H2,1-4H3/t22-/m1/s1
InChIKeyNIQFEJXPSBGFPP-JOCHJYFZSA-N
MW526.63 g/mol
LogP6.05
Rot. Bonds9

About [2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate

[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate (PubChem CID 2103507) has the molecular formula C32H34N2O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is [2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate
PubChem CID2103507
Molecular FormulaC32H34N2O5
Molecular Weight526.63 g/mol
Exact Mass526.25
IUPAC Name[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate
SMILESCCCc1nc2ccccc2c(C(=O)OCC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)c1CC
InChIInChI=1S/C32H34N2O5/c1-5-11-26-23(6-2)31(24-12-7-8-13-27(24)33-26)32(36)38-19-28(35)25-16-20(3)34(21(25)4)17-22-18-37-29-14-9-10-15-30(29)39-22/h7-10,12-16,22H,5-6,11,17-19H2,1-4H3/t22-/m1/s1
InChIKeyNIQFEJXPSBGFPP-JOCHJYFZSA-N
XLogP6.05
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate with MolForge

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Related Compounds

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate
CID 2112514
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 4242074
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dichlorobenzoate
CID 3978162
[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 2626194
[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2100454
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 46822990
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylfuran-2-carboxylate
CID 18271732
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 3664752
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 4034276
[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2097793
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-1-yloxyacetate
CID 3976520
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 3993921

Frequently Asked Questions

What is the IUPAC name of [2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate?
The IUPAC name of [2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate (CID 2103507) is [2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate.
What is the SMILES notation for [2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate?
The canonical SMILES for [2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate is CCCc1nc2ccccc2c(C(=O)OCC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)c1CC.
What is the InChIKey of [2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate?
The InChIKey is NIQFEJXPSBGFPP-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H34N2O5/c1-5-11-26-23(6-2)31(24-12-7-8-13-27(24)33-26)32(36)38-19-28(35)25-16-20(3)34(21(25)4)17-22-18-37-29-14-9-10-15-30(29)39-22/h7-10,12-16,22H,5-6,11,17-19H2,1-4H3/t22-/m1/s1.
What are the key properties of [2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate?
[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate has a molecular weight of 526.63 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate is sourced from PubChem (CID 2103507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).