6-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C18H23N3O3 — CID 52950436

IUPAC6-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3CCC(CCO)CC3)cnc2N1
InChIInChI=1S/C18H23N3O3/c22-10-7-13-5-8-21(9-6-13)17(24)4-1-14-11-15-2-3-16(23)20-18(15)19-12-14/h1,4,11-13,22H,2-3,5-10H2,(H,19,20,23)/b4-1+
InChIKeyWYKRWRKJVRDEPC-DAFODLJHSA-N
MW329.40 g/mol
LogP1.60
Rot. Bonds4

About 6-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 52950436) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 6-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID52950436
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name6-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3CCC(CCO)CC3)cnc2N1
InChIInChI=1S/C18H23N3O3/c22-10-7-13-5-8-21(9-6-13)17(24)4-1-14-11-15-2-3-16(23)20-18(15)19-12-14/h1,4,11-13,22H,2-3,5-10H2,(H,19,20,23)/b4-1+
InChIKeyWYKRWRKJVRDEPC-DAFODLJHSA-N
XLogP1.60
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 52950436) is 6-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2cc(/C=C/C(=O)N3CCC(CCO)CC3)cnc2N1.
What is the InChIKey of 6-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is WYKRWRKJVRDEPC-DAFODLJHSA-N. The full InChI is InChI=1S/C18H23N3O3/c22-10-7-13-5-8-21(9-6-13)17(24)4-1-14-11-15-2-3-16(23)20-18(15)19-12-14/h1,4,11-13,22H,2-3,5-10H2,(H,19,20,23)/b4-1+.
What are the key properties of 6-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 329.40 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 52950436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).