1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

C26H33N3O5 — CID 31374630

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc([C@H]2CCCN2CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(OC)c1
InChIInChI=1S/C26H33N3O5/c1-31-20-6-7-21(24(15-20)32-2)22-4-3-9-29(22)17-26(30)28-12-10-27(11-13-28)16-19-5-8-23-25(14-19)34-18-33-23/h5-8,14-15,22H,3-4,9-13,16-18H2,1-2H3/t22-/m1/s1
InChIKeySLCPRLOPODMZDT-JOCHJYFZSA-N
MW467.57 g/mol
LogP2.91
Rot. Bonds7

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 31374630) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID31374630
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc([C@H]2CCCN2CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(OC)c1
InChIInChI=1S/C26H33N3O5/c1-31-20-6-7-21(24(15-20)32-2)22-4-3-9-29(22)17-26(30)28-12-10-27(11-13-28)16-19-5-8-23-25(14-19)34-18-33-23/h5-8,14-15,22H,3-4,9-13,16-18H2,1-2H3/t22-/m1/s1
InChIKeySLCPRLOPODMZDT-JOCHJYFZSA-N
XLogP2.91
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 25388525
ethyl 4-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 46613529
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 98701473
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 8833724
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 40882275
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-methoxybenzoyl)piperidin-4-yl]methanone
CID 126059083
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24629458
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 2315916
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8853855
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 17421616
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 94493911
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-oxoacetamide
CID 44902409

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 31374630) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc([C@H]2CCCN2CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(OC)c1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is SLCPRLOPODMZDT-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-31-20-6-7-21(24(15-20)32-2)22-4-3-9-29(22)17-26(30)28-12-10-27(11-13-28)16-19-5-8-23-25(14-19)34-18-33-23/h5-8,14-15,22H,3-4,9-13,16-18H2,1-2H3/t22-/m1/s1.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 467.57 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 31374630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).