1-[4-(1-hydroxy-2-methylquinolin-1-ium-4-yl)piperazin-1-yl]pent-2-en-1-one

C19H24N3O2+ — CID 123257114

IUPAC1-[4-(1-hydroxy-2-methylquinolin-1-ium-4-yl)piperazin-1-yl]pent-2-en-1-one
SMILESCCC=CC(=O)N1CCN(c2cc(C)[n+](O)c3ccccc23)CC1
InChIInChI=1S/C19H24N3O2/c1-3-4-9-19(23)21-12-10-20(11-13-21)18-14-15(2)22(24)17-8-6-5-7-16(17)18/h4-9,14,24H,3,10-13H2,1-2H3/q+1
InChIKeyBWVWAVLXVUZZDQ-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.29
Rot. Bonds3

About 1-[4-(1-hydroxy-2-methylquinolin-1-ium-4-yl)piperazin-1-yl]pent-2-en-1-one

1-[4-(1-hydroxy-2-methylquinolin-1-ium-4-yl)piperazin-1-yl]pent-2-en-1-one (PubChem CID 123257114) has the molecular formula C19H24N3O2+ and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-[4-(1-hydroxy-2-methylquinolin-1-ium-4-yl)piperazin-1-yl]pent-2-en-1-one.

Molecular Properties

Compound Name1-[4-(1-hydroxy-2-methylquinolin-1-ium-4-yl)piperazin-1-yl]pent-2-en-1-one
PubChem CID123257114
Molecular FormulaC19H24N3O2+
Molecular Weight326.42 g/mol
Exact Mass326.19
IUPAC Name1-[4-(1-hydroxy-2-methylquinolin-1-ium-4-yl)piperazin-1-yl]pent-2-en-1-one
SMILESCCC=CC(=O)N1CCN(c2cc(C)[n+](O)c3ccccc23)CC1
InChIInChI=1S/C19H24N3O2/c1-3-4-9-19(23)21-12-10-20(11-13-21)18-14-15(2)22(24)17-8-6-5-7-16(17)18/h4-9,14,24H,3,10-13H2,1-2H3/q+1
InChIKeyBWVWAVLXVUZZDQ-UHFFFAOYSA-N
XLogP2.29
TPSA47.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-(8-methylquinolin-4-yl)piperazin-1-yl]pent-2-en-1-one
CID 56949203
(E)-1-(aziridin-1-yl)pent-2-en-1-one
CID 131245090
(Z)-1-[4-(2-methylphenyl)piperazin-1-yl]but-2-en-1-one
CID 97305216
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(4-ethylphenyl)prop-2-en-1-one
CID 9209995
(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 8910877
methyl (E)-4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoate
CID 851905
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]pent-2-en-1-one
CID 12837101
5-[(E)-pent-2-enoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbaldehyde
CID 177231217
(Z)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 46784567
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 9155205
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 74852264
(E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one
CID 8966496

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-hydroxy-2-methylquinolin-1-ium-4-yl)piperazin-1-yl]pent-2-en-1-one?
The IUPAC name of 1-[4-(1-hydroxy-2-methylquinolin-1-ium-4-yl)piperazin-1-yl]pent-2-en-1-one (CID 123257114) is 1-[4-(1-hydroxy-2-methylquinolin-1-ium-4-yl)piperazin-1-yl]pent-2-en-1-one.
What is the SMILES notation for 1-[4-(1-hydroxy-2-methylquinolin-1-ium-4-yl)piperazin-1-yl]pent-2-en-1-one?
The canonical SMILES for 1-[4-(1-hydroxy-2-methylquinolin-1-ium-4-yl)piperazin-1-yl]pent-2-en-1-one is CCC=CC(=O)N1CCN(c2cc(C)[n+](O)c3ccccc23)CC1.
What is the InChIKey of 1-[4-(1-hydroxy-2-methylquinolin-1-ium-4-yl)piperazin-1-yl]pent-2-en-1-one?
The InChIKey is BWVWAVLXVUZZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N3O2/c1-3-4-9-19(23)21-12-10-20(11-13-21)18-14-15(2)22(24)17-8-6-5-7-16(17)18/h4-9,14,24H,3,10-13H2,1-2H3/q+1.
What are the key properties of 1-[4-(1-hydroxy-2-methylquinolin-1-ium-4-yl)piperazin-1-yl]pent-2-en-1-one?
1-[4-(1-hydroxy-2-methylquinolin-1-ium-4-yl)piperazin-1-yl]pent-2-en-1-one has a molecular weight of 326.42 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-hydroxy-2-methylquinolin-1-ium-4-yl)piperazin-1-yl]pent-2-en-1-one is sourced from PubChem (CID 123257114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).