6-[(E)-3-oxo-3-(3-phenoxypyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C21H21N3O3 — CID 52950483

IUPAC6-[(E)-3-oxo-3-(3-phenoxypyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3CCC(Oc4ccccc4)C3)cnc2N1
InChIInChI=1S/C21H21N3O3/c25-19-8-7-16-12-15(13-22-21(16)23-19)6-9-20(26)24-11-10-18(14-24)27-17-4-2-1-3-5-17/h1-6,9,12-13,18H,7-8,10-11,14H2,(H,22,23,25)/b9-6+
InChIKeyMIUDHBYEEHQKIE-RMKNXTFCSA-N
MW363.42 g/mol
LogP2.66
Rot. Bonds4

About 6-[(E)-3-oxo-3-(3-phenoxypyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[(E)-3-oxo-3-(3-phenoxypyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 52950483) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 6-[(E)-3-oxo-3-(3-phenoxypyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(E)-3-oxo-3-(3-phenoxypyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID52950483
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name6-[(E)-3-oxo-3-(3-phenoxypyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3CCC(Oc4ccccc4)C3)cnc2N1
InChIInChI=1S/C21H21N3O3/c25-19-8-7-16-12-15(13-22-21(16)23-19)6-9-20(26)24-11-10-18(14-24)27-17-4-2-1-3-5-17/h1-6,9,12-13,18H,7-8,10-11,14H2,(H,22,23,25)/b9-6+
InChIKeyMIUDHBYEEHQKIE-RMKNXTFCSA-N
XLogP2.66
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
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-oxo-3-(3-phenoxypyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[(E)-3-oxo-3-(3-phenoxypyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 52950483) is 6-[(E)-3-oxo-3-(3-phenoxypyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[(E)-3-oxo-3-(3-phenoxypyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[(E)-3-oxo-3-(3-phenoxypyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2cc(/C=C/C(=O)N3CCC(Oc4ccccc4)C3)cnc2N1.
What is the InChIKey of 6-[(E)-3-oxo-3-(3-phenoxypyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is MIUDHBYEEHQKIE-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-19-8-7-16-12-15(13-22-21(16)23-19)6-9-20(26)24-11-10-18(14-24)27-17-4-2-1-3-5-17/h1-6,9,12-13,18H,7-8,10-11,14H2,(H,22,23,25)/b9-6+.
What are the key properties of 6-[(E)-3-oxo-3-(3-phenoxypyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[(E)-3-oxo-3-(3-phenoxypyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 363.42 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-oxo-3-(3-phenoxypyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 52950483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).