ethyl 5-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C25H31N3O6 — CID 50787395

IUPACethyl 5-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccc4c(c3)OCO4)CC2)c1C
InChIInChI=1S/C25H31N3O6/c1-4-32-25(31)22-15(2)23(27-16(22)3)24(30)28-9-7-17(8-10-28)12-21(29)26-13-18-5-6-19-20(11-18)34-14-33-19/h5-6,11,17,27H,4,7-10,12-14H2,1-3H3,(H,26,29)
InChIKeyFRAINSXHPPGPRJ-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.10
Rot. Bonds7

About ethyl 5-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 50787395) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is ethyl 5-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID50787395
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Nameethyl 5-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccc4c(c3)OCO4)CC2)c1C
InChIInChI=1S/C25H31N3O6/c1-4-32-25(31)22-15(2)23(27-16(22)3)24(30)28-9-7-17(8-10-28)12-21(29)26-13-18-5-6-19-20(11-18)34-14-33-19/h5-6,11,17,27H,4,7-10,12-14H2,1-3H3,(H,26,29)
InChIKeyFRAINSXHPPGPRJ-UHFFFAOYSA-N
XLogP3.10
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 3,5-dimethyl-4-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 20934069
ethyl 5-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42998632
ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50787451
ethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787533
ethyl 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 176515569
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetamide
CID 53103572
ethyl 5-[4-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46330363
ethyl 2,4-dimethyl-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787414
ethyl 4-[3-[(3R)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 94082975
ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate
CID 2846590
ethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2390574
2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid
CID 25220660

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 50787395) is ethyl 5-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccc4c(c3)OCO4)CC2)c1C.
What is the InChIKey of ethyl 5-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is FRAINSXHPPGPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-4-32-25(31)22-15(2)23(27-16(22)3)24(30)28-9-7-17(8-10-28)12-21(29)26-13-18-5-6-19-20(11-18)34-14-33-19/h5-6,11,17,27H,4,7-10,12-14H2,1-3H3,(H,26,29).
What are the key properties of ethyl 5-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 50787395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).