1'-butanoyl-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one

C29H34N4O3S — CID 75202148

IUPAC1'-butanoyl-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
SMILESCCCC(=O)N1CCC2(CC1)Cc1cc(/C=C/C(=O)N3CCC(=Cc4cccs4)CC3)cnc1NC2=O
InChIInChI=1S/C29H34N4O3S/c1-2-4-25(34)33-14-10-29(11-15-33)19-23-17-22(20-30-27(23)31-28(29)36)6-7-26(35)32-12-8-21(9-13-32)18-24-5-3-16-37-24/h3,5-7,16-18,20H,2,4,8-15,19H2,1H3,(H,30,31,36)/b7-6+
InChIKeyJQUPMLVSAQGALC-VOTSOKGWSA-N
MW518.68 g/mol
LogP4.77
Rot. Bonds5

About 1'-butanoyl-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one

1'-butanoyl-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one (PubChem CID 75202148) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is 1'-butanoyl-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-butanoyl-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
PubChem CID75202148
Molecular FormulaC29H34N4O3S
Molecular Weight518.68 g/mol
Exact Mass518.24
IUPAC Name1'-butanoyl-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
SMILESCCCC(=O)N1CCC2(CC1)Cc1cc(/C=C/C(=O)N3CCC(=Cc4cccs4)CC3)cnc1NC2=O
InChIInChI=1S/C29H34N4O3S/c1-2-4-25(34)33-14-10-29(11-15-33)19-23-17-22(20-30-27(23)31-28(29)36)6-7-26(35)32-12-8-21(9-13-32)18-24-5-3-16-37-24/h3,5-7,16-18,20H,2,4,8-15,19H2,1H3,(H,30,31,36)/b7-6+
InChIKeyJQUPMLVSAQGALC-VOTSOKGWSA-N
XLogP4.77
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1'-butanoyl-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-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 1'-butanoyl-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?
The IUPAC name of 1'-butanoyl-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one (CID 75202148) is 1'-butanoyl-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-butanoyl-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-butanoyl-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one is CCCC(=O)N1CCC2(CC1)Cc1cc(/C=C/C(=O)N3CCC(=Cc4cccs4)CC3)cnc1NC2=O.
What is the InChIKey of 1'-butanoyl-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?
The InChIKey is JQUPMLVSAQGALC-VOTSOKGWSA-N. The full InChI is InChI=1S/C29H34N4O3S/c1-2-4-25(34)33-14-10-29(11-15-33)19-23-17-22(20-30-27(23)31-28(29)36)6-7-26(35)32-12-8-21(9-13-32)18-24-5-3-16-37-24/h3,5-7,16-18,20H,2,4,8-15,19H2,1H3,(H,30,31,36)/b7-6+.
What are the key properties of 1'-butanoyl-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?
1'-butanoyl-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one has a molecular weight of 518.68 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-butanoyl-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one is sourced from PubChem (CID 75202148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).