1-[(1-methylpyrrol-2-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid

C18H24N4O4 — CID 126467816

IUPAC1-[(1-methylpyrrol-2-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
SMILESCn1cccc1CN1CCN(Cc2ccncc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H22N4.C2H2O4/c1-18-8-2-3-16(18)14-20-11-9-19(10-12-20)13-15-4-6-17-7-5-15;3-1(4)2(5)6/h2-8H,9-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyOVCFEDDTTFABQD-UHFFFAOYSA-N
MW360.41 g/mol
LogP0.89
Rot. Bonds4

About 1-[(1-methylpyrrol-2-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid

1-[(1-methylpyrrol-2-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid (PubChem CID 126467816) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-[(1-methylpyrrol-2-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(1-methylpyrrol-2-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
PubChem CID126467816
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name1-[(1-methylpyrrol-2-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
SMILESCn1cccc1CN1CCN(Cc2ccncc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H22N4.C2H2O4/c1-18-8-2-3-16(18)14-20-11-9-19(10-12-20)13-15-4-6-17-7-5-15;3-1(4)2(5)6/h2-8H,9-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyOVCFEDDTTFABQD-UHFFFAOYSA-N
XLogP0.89
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
CID 163326429
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 17366387
(1-benzylpiperidin-4-yl)-[1-[2-(1-methylpyrrol-2-yl)ethyl]imidazol-2-yl]methanone
CID 19377702
2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 62823811
2-(4-phenylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 55606778
1-[(2,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
CID 17385208
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
(2,3-dimethoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;oxalic acid
CID 90483246
1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 60953087
4-amino-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
CID 117011765
3-hydroxy-3-phenyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-1-one
CID 110024381

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrrol-2-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid?
The IUPAC name of 1-[(1-methylpyrrol-2-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid (CID 126467816) is 1-[(1-methylpyrrol-2-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid.
What is the SMILES notation for 1-[(1-methylpyrrol-2-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid?
The canonical SMILES for 1-[(1-methylpyrrol-2-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid is Cn1cccc1CN1CCN(Cc2ccncc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(1-methylpyrrol-2-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid?
The InChIKey is OVCFEDDTTFABQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4.C2H2O4/c1-18-8-2-3-16(18)14-20-11-9-19(10-12-20)13-15-4-6-17-7-5-15;3-1(4)2(5)6/h2-8H,9-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(1-methylpyrrol-2-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid?
1-[(1-methylpyrrol-2-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid has a molecular weight of 360.41 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrrol-2-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid is sourced from PubChem (CID 126467816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).