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

C22H22ClN3O3 — CID 71514534

IUPAC6-[(E)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)cnc2N1
InChIInChI=1S/C22H22ClN3O3/c23-18-5-3-17(4-6-18)22(29)9-11-26(12-10-22)20(28)8-1-15-13-16-2-7-19(27)25-21(16)24-14-15/h1,3-6,8,13-14,29H,2,7,9-12H2,(H,24,25,27)/b8-1+
InChIKeyNHRLHKWVEYHJDN-UNXLUWIOSA-N
MW411.89 g/mol
LogP3.14
Rot. Bonds3

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

6-[(E)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 71514534) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 6-[(E)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(E)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID71514534
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name6-[(E)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)cnc2N1
InChIInChI=1S/C22H22ClN3O3/c23-18-5-3-17(4-6-18)22(29)9-11-26(12-10-22)20(28)8-1-15-13-16-2-7-19(27)25-21(16)24-14-15/h1,3-6,8,13-14,29H,2,7,9-12H2,(H,24,25,27)/b8-1+
InChIKeyNHRLHKWVEYHJDN-UNXLUWIOSA-N
XLogP3.14
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(E)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[(E)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 71514534) is 6-[(E)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-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-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[(E)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2cc(/C=C/C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)cnc2N1.
What is the InChIKey of 6-[(E)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is NHRLHKWVEYHJDN-UNXLUWIOSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c23-18-5-3-17(4-6-18)22(29)9-11-26(12-10-22)20(28)8-1-15-13-16-2-7-19(27)25-21(16)24-14-15/h1,3-6,8,13-14,29H,2,7,9-12H2,(H,24,25,27)/b8-1+.
What are the key properties of 6-[(E)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[(E)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 411.89 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 71514534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).