4-[[5-[4-[2-(hydroxymethyl)pyrrole-1-carbonyl]phenyl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid

C23H24N4O5 — CID 87658985

IUPAC4-[[5-[4-[2-(hydroxymethyl)pyrrole-1-carbonyl]phenyl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(COc2cnc(-c3ccc(C(=O)n4cccc4CO)cc3)cn2)CC1
InChIInChI=1S/C23H24N4O5/c28-14-19-2-1-9-27(19)22(29)18-5-3-17(4-6-18)20-12-25-21(13-24-20)32-15-16-7-10-26(11-8-16)23(30)31/h1-6,9,12-13,16,28H,7-8,10-11,14-15H2,(H,30,31)
InChIKeyGDNAJXSQTRISPA-UHFFFAOYSA-N
MW436.47 g/mol
LogP2.89
Rot. Bonds6

About 4-[[5-[4-[2-(hydroxymethyl)pyrrole-1-carbonyl]phenyl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid

4-[[5-[4-[2-(hydroxymethyl)pyrrole-1-carbonyl]phenyl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid (PubChem CID 87658985) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is 4-[[5-[4-[2-(hydroxymethyl)pyrrole-1-carbonyl]phenyl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[4-[2-(hydroxymethyl)pyrrole-1-carbonyl]phenyl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid
PubChem CID87658985
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name4-[[5-[4-[2-(hydroxymethyl)pyrrole-1-carbonyl]phenyl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(COc2cnc(-c3ccc(C(=O)n4cccc4CO)cc3)cn2)CC1
InChIInChI=1S/C23H24N4O5/c28-14-19-2-1-9-27(19)22(29)18-5-3-17(4-6-18)20-12-25-21(13-24-20)32-15-16-7-10-26(11-8-16)23(30)31/h1-6,9,12-13,16,28H,7-8,10-11,14-15H2,(H,30,31)
InChIKeyGDNAJXSQTRISPA-UHFFFAOYSA-N
XLogP2.89
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-[2-(hydroxymethyl)pyrrole-1-carbonyl]phenyl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[5-[4-[2-(hydroxymethyl)pyrrole-1-carbonyl]phenyl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid (CID 87658985) is 4-[[5-[4-[2-(hydroxymethyl)pyrrole-1-carbonyl]phenyl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[4-[2-(hydroxymethyl)pyrrole-1-carbonyl]phenyl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[5-[4-[2-(hydroxymethyl)pyrrole-1-carbonyl]phenyl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(COc2cnc(-c3ccc(C(=O)n4cccc4CO)cc3)cn2)CC1.
What is the InChIKey of 4-[[5-[4-[2-(hydroxymethyl)pyrrole-1-carbonyl]phenyl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid?
The InChIKey is GDNAJXSQTRISPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c28-14-19-2-1-9-27(19)22(29)18-5-3-17(4-6-18)20-12-25-21(13-24-20)32-15-16-7-10-26(11-8-16)23(30)31/h1-6,9,12-13,16,28H,7-8,10-11,14-15H2,(H,30,31).
What are the key properties of 4-[[5-[4-[2-(hydroxymethyl)pyrrole-1-carbonyl]phenyl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid?
4-[[5-[4-[2-(hydroxymethyl)pyrrole-1-carbonyl]phenyl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid has a molecular weight of 436.47 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-[2-(hydroxymethyl)pyrrole-1-carbonyl]phenyl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87658985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).