but-2-enedioic acid;3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propanamide

C17H22N4O6 — CID 171150767

IUPACbut-2-enedioic acid;3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propanamide
SMILESNC(=O)CCN1CCN(C(=O)c2cccnc2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C13H18N4O2.C4H4O4/c14-12(18)3-5-16-6-8-17(9-7-16)13(19)11-2-1-4-15-10-11;5-3(6)1-2-4(7)8/h1-2,4,10H,3,5-9H2,(H2,14,18);1-2H,(H,5,6)(H,7,8)
InChIKeyPZKVEHCRLXQOKN-UHFFFAOYSA-N
MW378.39 g/mol
LogP-0.57
Rot. Bonds6

About but-2-enedioic acid;3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propanamide

but-2-enedioic acid;3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propanamide (PubChem CID 171150767) has the molecular formula C17H22N4O6 and a molecular weight of 378.39 g/mol. Its IUPAC name is but-2-enedioic acid;3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Namebut-2-enedioic acid;3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propanamide
PubChem CID171150767
Molecular FormulaC17H22N4O6
Molecular Weight378.39 g/mol
Exact Mass378.15
IUPAC Namebut-2-enedioic acid;3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propanamide
SMILESNC(=O)CCN1CCN(C(=O)c2cccnc2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C13H18N4O2.C4H4O4/c14-12(18)3-5-16-6-8-17(9-7-16)13(19)11-2-1-4-15-10-11;5-3(6)1-2-4(7)8/h1-2,4,10H,3,5-9H2,(H2,14,18);1-2H,(H,5,6)(H,7,8)
InChIKeyPZKVEHCRLXQOKN-UHFFFAOYSA-N
XLogP-0.57
TPSA154.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propanamide
CID 826549
[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 3268876
[4-(2-chloroethyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride
CID 82032366
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 113073695
[4-(hydroxymethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 71063622
2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 28706038
[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 71788592
bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl pyridine-3-carboxylate
CID 6434550
[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 2058853
[4-(3-phenylprop-2-enyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 755491
[4-(2-methylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 60590538
[4-(2-hydroxybenzoyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 108533126

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propanamide?
The IUPAC name of but-2-enedioic acid;3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propanamide (CID 171150767) is but-2-enedioic acid;3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propanamide.
What is the SMILES notation for but-2-enedioic acid;3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propanamide?
The canonical SMILES for but-2-enedioic acid;3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propanamide is NC(=O)CCN1CCN(C(=O)c2cccnc2)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propanamide?
The InChIKey is PZKVEHCRLXQOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2.C4H4O4/c14-12(18)3-5-16-6-8-17(9-7-16)13(19)11-2-1-4-15-10-11;5-3(6)1-2-4(7)8/h1-2,4,10H,3,5-9H2,(H2,14,18);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propanamide?
but-2-enedioic acid;3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propanamide has a molecular weight of 378.39 g/mol, XLogP of -0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 171150767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).