4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide

C25H30N4O5 — CID 30508729

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
SMILESCCOc1ccc(N2C[C@H](NC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2=O)cc1
InChIInChI=1S/C25H30N4O5/c1-2-32-21-6-4-20(5-7-21)29-16-19(14-24(29)30)26-25(31)28-11-9-27(10-12-28)15-18-3-8-22-23(13-18)34-17-33-22/h3-8,13,19H,2,9-12,14-17H2,1H3,(H,26,31)/t19-/m1/s1
InChIKeyVHRFEMNIDFMTQJ-LJQANCHMSA-N
MW466.54 g/mol
LogP2.45
Rot. Bonds6

About 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide

4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide (PubChem CID 30508729) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
PubChem CID30508729
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
SMILESCCOc1ccc(N2C[C@H](NC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2=O)cc1
InChIInChI=1S/C25H30N4O5/c1-2-32-21-6-4-20(5-7-21)29-16-19(14-24(29)30)26-25(31)28-11-9-27(10-12-28)15-18-3-8-22-23(13-18)34-17-33-22/h3-8,13,19H,2,9-12,14-17H2,1H3,(H,26,31)/t19-/m1/s1
InChIKeyVHRFEMNIDFMTQJ-LJQANCHMSA-N
XLogP2.45
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 30508776
N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 7255304
N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-ethylpiperazine-1-carboxamide
CID 7215985
N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 41106594
4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]piperazin-4-ium-1-carboxamide
CID 7209100
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1069795
4-benzyl-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide
CID 7545728
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1069796
N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide
CID 43971073
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 8531367
3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea
CID 7545527
N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 7255321

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide (CID 30508729) is 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide is CCOc1ccc(N2C[C@H](NC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2=O)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide?
The InChIKey is VHRFEMNIDFMTQJ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-2-32-21-6-4-20(5-7-21)29-16-19(14-24(29)30)26-25(31)28-11-9-27(10-12-28)15-18-3-8-22-23(13-18)34-17-33-22/h3-8,13,19H,2,9-12,14-17H2,1H3,(H,26,31)/t19-/m1/s1.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide has a molecular weight of 466.54 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 30508729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).