6-[3-[4-(3,4-dihydro-2H-thiopyran-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-1'-(furan-2-carbonyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one

C31H34N4O4S — CID 123337425

About 6-[3-[4-(3,4-dihydro-2H-thiopyran-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-1'-(furan-2-carbonyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one

6-[3-[4-(3,4-dihydro-2H-thiopyran-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-1'-(furan-2-carbonyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one (PubChem CID 123337425) has the molecular formula C31H34N4O4S and a molecular weight of 558.70 g/mol. Its IUPAC name is 6-[3-[4-(3,4-dihydro-2H-thiopyran-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-1'-(furan-2-carbonyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 6-[3-[4-(3,4-dihydro-2H-thiopyran-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-1'-(furan-2-carbonyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
• PubChem CID: 123337425
• Molecular Formula: C31H34N4O4S
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.23
• IUPAC Name: 6-[3-[4-(3,4-dihydro-2H-thiopyran-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-1'-(furan-2-carbonyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
• SMILES: O=C(C=Cc1cnc2c(c1)CC1(CCN(C(=O)c3ccco3)CC1)C(=O)N2)N1CC=C(CC2CCC=CS2)CC1
• InChI: InChI=1S/C31H34N4O4S/c36-27(34-12-8-22(9-13-34)19-25-4-1-2-17-40-25)7-6-23-18-24-20-31(30(38)33-28(24)32-21-23)10-14-35(15-11-31)29(37)26-5-3-16-39-26/h2-3,5-8,16-18,21,25H,1,4,9-15,19-20H2,(H,32,33,38)
• InChIKey: YRXAVAHKMOBJCI-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 95.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 6-[3-[4-(3,4-dihydro-2H-thiopyran-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-1'-(furan-2-carbonyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?

The IUPAC name of 6-[3-[4-(3,4-dihydro-2H-thiopyran-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-1'-(furan-2-carbonyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one (CID 123337425) is 6-[3-[4-(3,4-dihydro-2H-thiopyran-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-1'-(furan-2-carbonyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one.

What is the SMILES notation for 6-[3-[4-(3,4-dihydro-2H-thiopyran-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-1'-(furan-2-carbonyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?

The canonical SMILES for 6-[3-[4-(3,4-dihydro-2H-thiopyran-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-1'-(furan-2-carbonyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one is O=C(C=Cc1cnc2c(c1)CC1(CCN(C(=O)c3ccco3)CC1)C(=O)N2)N1CC=C(CC2CCC=CS2)CC1.

What is the InChIKey of 6-[3-[4-(3,4-dihydro-2H-thiopyran-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-1'-(furan-2-carbonyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?

The InChIKey is YRXAVAHKMOBJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4S/c36-27(34-12-8-22(9-13-34)19-25-4-1-2-17-40-25)7-6-23-18-24-20-31(30(38)33-28(24)32-21-23)10-14-35(15-11-31)29(37)26-5-3-16-39-26/h2-3,5-8,16-18,21,25H,1,4,9-15,19-20H2,(H,32,33,38).

What are the key properties of 6-[3-[4-(3,4-dihydro-2H-thiopyran-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-1'-(furan-2-carbonyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?

6-[3-[4-(3,4-dihydro-2H-thiopyran-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-1'-(furan-2-carbonyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one has a molecular weight of 558.70 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-(3,4-dihydro-2H-thiopyran-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-1'-(furan-2-carbonyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one is sourced from PubChem (CID 123337425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).