1'-acetyl-6-[3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one

C27H30N4O3S — CID 123139748

About 1'-acetyl-6-[3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one

1'-acetyl-6-[3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one (PubChem CID 123139748) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is 1'-acetyl-6-[3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 1'-acetyl-6-[3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
• PubChem CID: 123139748
• Molecular Formula: C27H30N4O3S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.20
• IUPAC Name: 1'-acetyl-6-[3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
• SMILES: CC(=O)N1CCC2(CC1)Cc1cc(C=CC(=O)N3CC=C(Cc4cccs4)CC3)cnc1NC2=O
• InChI: InChI=1S/C27H30N4O3S/c1-19(32)30-12-8-27(9-13-30)17-22-15-21(18-28-25(22)29-26(27)34)4-5-24(33)31-10-6-20(7-11-31)16-23-3-2-14-35-23/h2-6,14-15,18H,7-13,16-17H2,1H3,(H,28,29,34)
• InChIKey: UUHACMRWLRFHIK-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-6-[3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?

The IUPAC name of 1'-acetyl-6-[3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one (CID 123139748) is 1'-acetyl-6-[3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one.

What is the SMILES notation for 1'-acetyl-6-[3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?

The canonical SMILES for 1'-acetyl-6-[3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one is CC(=O)N1CCC2(CC1)Cc1cc(C=CC(=O)N3CC=C(Cc4cccs4)CC3)cnc1NC2=O.

What is the InChIKey of 1'-acetyl-6-[3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?

The InChIKey is UUHACMRWLRFHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-19(32)30-12-8-27(9-13-30)17-22-15-21(18-28-25(22)29-26(27)34)4-5-24(33)31-10-6-20(7-11-31)16-23-3-2-14-35-23/h2-6,14-15,18H,7-13,16-17H2,1H3,(H,28,29,34).

What are the key properties of 1'-acetyl-6-[3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?

1'-acetyl-6-[3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one has a molecular weight of 490.63 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-acetyl-6-[3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one is sourced from PubChem (CID 123139748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).