methyl 2,4-dimethyl-5-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]-1H-pyrrole-3-carboxylate

C23H33N3O4+2 — CID 9259609

IUPACmethyl 2,4-dimethyl-5-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH+]2CC[NH+](CCOc3ccccc3)CC2)c1C
InChIInChI=1S/C23H31N3O4/c1-16-20(23(28)29-4)17(2)24-21(16)22(27)18(3)26-12-10-25(11-13-26)14-15-30-19-8-6-5-7-9-19/h5-9,18,24H,10-15H2,1-4H3/p+2/t18-/m0/s1
InChIKeyWRFUWFLJJNGMLE-SFHVURJKSA-P
MW415.53 g/mol
LogP-0.15
Rot. Bonds8

About methyl 2,4-dimethyl-5-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 9259609) has the molecular formula C23H33N3O4+2 and a molecular weight of 415.53 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]-1H-pyrrole-3-carboxylate
PubChem CID9259609
Molecular FormulaC23H33N3O4+2
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Namemethyl 2,4-dimethyl-5-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH+]2CC[NH+](CCOc3ccccc3)CC2)c1C
InChIInChI=1S/C23H31N3O4/c1-16-20(23(28)29-4)17(2)24-21(16)22(27)18(3)26-12-10-25(11-13-26)14-15-30-19-8-6-5-7-9-19/h5-9,18,24H,10-15H2,1-4H3/p+2/t18-/m0/s1
InChIKeyWRFUWFLJJNGMLE-SFHVURJKSA-P
XLogP-0.15
TPSA77.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,4-dimethyl-5-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 8896330
(2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9259548
1-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one
CID 8549926
methyl 2,4-dimethyl-5-[(2R)-2-(2-phenoxybenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7760836
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one
CID 8754963
ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylpiperidin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 2580115
(2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide
CID 9494130
methyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 31127743
methyl 2,4-dimethyl-5-[(2R)-2-[2-(2-propoxyphenoxy)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7791174
methyl 5-[(2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7821870
methyl 2,4-dimethyl-5-[(2S)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 8513144
methyl 1-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8754778

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]-1H-pyrrole-3-carboxylate (CID 9259609) is methyl 2,4-dimethyl-5-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH+]2CC[NH+](CCOc3ccccc3)CC2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is WRFUWFLJJNGMLE-SFHVURJKSA-P. The full InChI is InChI=1S/C23H31N3O4/c1-16-20(23(28)29-4)17(2)24-21(16)22(27)18(3)26-12-10-25(11-13-26)14-15-30-19-8-6-5-7-9-19/h5-9,18,24H,10-15H2,1-4H3/p+2/t18-/m0/s1.
What are the key properties of methyl 2,4-dimethyl-5-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 415.53 g/mol, XLogP of -0.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 9259609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).