3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-quinolin-4-ylcyclohex-2-en-1-one

C24H30N4O3 — CID 146459644

IUPAC3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-quinolin-4-ylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccnc3ccccc23)CC(O)=C1/C=N/CCN1CCN(CCO)CC1
InChIInChI=1S/C24H30N4O3/c29-14-13-28-11-9-27(10-12-28)8-7-25-17-21-23(30)15-18(16-24(21)31)19-5-6-26-22-4-2-1-3-20(19)22/h1-6,17-18,29-30H,7-16H2/b25-17+
InChIKeyRUBJYBYMGKVDRZ-KOEQRZSOSA-N
MW422.53 g/mol
LogP2.17
Rot. Bonds7

About 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-quinolin-4-ylcyclohex-2-en-1-one

3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-quinolin-4-ylcyclohex-2-en-1-one (PubChem CID 146459644) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-quinolin-4-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-quinolin-4-ylcyclohex-2-en-1-one
PubChem CID146459644
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-quinolin-4-ylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccnc3ccccc23)CC(O)=C1/C=N/CCN1CCN(CCO)CC1
InChIInChI=1S/C24H30N4O3/c29-14-13-28-11-9-27(10-12-28)8-7-25-17-21-23(30)15-18(16-24(21)31)19-5-6-26-22-4-2-1-3-20(19)22/h1-6,17-18,29-30H,7-16H2/b25-17+
InChIKeyRUBJYBYMGKVDRZ-KOEQRZSOSA-N
XLogP2.17
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-quinolin-4-ylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-quinolin-4-ylcyclohex-2-en-1-one (CID 146459644) is 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-quinolin-4-ylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-quinolin-4-ylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-quinolin-4-ylcyclohex-2-en-1-one is O=C1CC(c2ccnc3ccccc23)CC(O)=C1/C=N/CCN1CCN(CCO)CC1.
What is the InChIKey of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-quinolin-4-ylcyclohex-2-en-1-one?
The InChIKey is RUBJYBYMGKVDRZ-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H30N4O3/c29-14-13-28-11-9-27(10-12-28)8-7-25-17-21-23(30)15-18(16-24(21)31)19-5-6-26-22-4-2-1-3-20(19)22/h1-6,17-18,29-30H,7-16H2/b25-17+.
What are the key properties of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-quinolin-4-ylcyclohex-2-en-1-one?
3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-quinolin-4-ylcyclohex-2-en-1-one has a molecular weight of 422.53 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-quinolin-4-ylcyclohex-2-en-1-one is sourced from PubChem (CID 146459644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).