(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propan-1-one

C23H31N3O4+2 — CID 8559811

IUPAC(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1C
InChIInChI=1S/C23H29N3O4/c1-14-21(17(4)27)15(2)24-22(14)23(28)16(3)26-9-7-25(8-10-26)12-18-5-6-19-20(11-18)30-13-29-19/h5-6,11,16,24H,7-10,12-13H2,1-4H3/p+2/t16-/m1/s1
InChIKeyPQIWPTSSBIJXJG-MRXNPFEDSA-P
MW413.52 g/mol
LogP0.12
Rot. Bonds6

About (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propan-1-one

(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propan-1-one (PubChem CID 8559811) has the molecular formula C23H31N3O4+2 and a molecular weight of 413.52 g/mol. Its IUPAC name is (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propan-1-one
PubChem CID8559811
Molecular FormulaC23H31N3O4+2
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1C
InChIInChI=1S/C23H29N3O4/c1-14-21(17(4)27)15(2)24-22(14)23(28)16(3)26-9-7-25(8-10-26)12-18-5-6-19-20(11-18)30-13-29-19/h5-6,11,16,24H,7-10,12-13H2,1-4H3/p+2/t16-/m1/s1
InChIKeyPQIWPTSSBIJXJG-MRXNPFEDSA-P
XLogP0.12
TPSA77.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one
CID 8924899
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-cyclopropylpropanamide
CID 8546666
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(methylcarbamoyl)propanamide
CID 8531273
1,3-benzodioxol-5-yl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2112038
4-[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 9406689
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpiperidin-1-ium-1-yl)propan-1-one
CID 8558449
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-propan-2-yloxypropan-2-ol
CID 4745966
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 8008816
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 8008818
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(benzylcarbamoyl)propanamide
CID 9444546
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 9444442
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,2-diphenylethanone
CID 7123043

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propan-1-one?
The IUPAC name of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propan-1-one (CID 8559811) is (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propan-1-one.
What is the SMILES notation for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propan-1-one?
The canonical SMILES for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propan-1-one is CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1C.
What is the InChIKey of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propan-1-one?
The InChIKey is PQIWPTSSBIJXJG-MRXNPFEDSA-P. The full InChI is InChI=1S/C23H29N3O4/c1-14-21(17(4)27)15(2)24-22(14)23(28)16(3)26-9-7-25(8-10-26)12-18-5-6-19-20(11-18)30-13-29-19/h5-6,11,16,24H,7-10,12-13H2,1-4H3/p+2/t16-/m1/s1.
What are the key properties of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propan-1-one?
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propan-1-one has a molecular weight of 413.52 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propan-1-one is sourced from PubChem (CID 8559811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).