2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-(methoxymethyl)-6-methyl-2-oxo-4-pyridinyl]butanal

C27H35FN2O3 — CID 176978169

About 2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-(methoxymethyl)-6-methyl-2-oxo-4-pyridinyl]butanal

2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-(methoxymethyl)-6-methyl-2-oxo-4-pyridinyl]butanal (PubChem CID 176978169) has the molecular formula C27H35FN2O3 and a molecular weight of 454.59 g/mol. Its IUPAC name is 2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-(methoxymethyl)-6-methyl-2-oxo-4-pyridinyl]butanal.

Molecular Properties

• Compound Name: 2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-(methoxymethyl)-6-methyl-2-oxo-4-pyridinyl]butanal
• PubChem CID: 176978169
• Molecular Formula: C27H35FN2O3
• Molecular Weight: 454.59 g/mol
• Exact Mass: 454.26
• IUPAC Name: 2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-(methoxymethyl)-6-methyl-2-oxo-4-pyridinyl]butanal
• SMILES: CCC(C=O)c1cc(C)n(C/C(C)=C2/c3c(N)cc(F)c(C)c3CCC2C)c(=O)c1COC
• InChI: InChI=1S/C27H35FN2O3/c1-7-19(13-31)21-10-17(4)30(27(32)22(21)14-33-6)12-16(3)25-15(2)8-9-20-18(5)23(28)11-24(29)26(20)25/h10-11,13,15,19H,7-9,12,14,29H2,1-6H3/b25-16+
• InChIKey: OYGHPFHBPVQBBQ-PCLIKHOPSA-N
• XLogP: 5.08
• TPSA: 74.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.59
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-(methoxymethyl)-6-methyl-2-oxo-4-pyridinyl]butanal?

The IUPAC name of 2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-(methoxymethyl)-6-methyl-2-oxo-4-pyridinyl]butanal (CID 176978169) is 2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-(methoxymethyl)-6-methyl-2-oxo-4-pyridinyl]butanal.

What is the SMILES notation for 2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-(methoxymethyl)-6-methyl-2-oxo-4-pyridinyl]butanal?

The canonical SMILES for 2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-(methoxymethyl)-6-methyl-2-oxo-4-pyridinyl]butanal is CCC(C=O)c1cc(C)n(C/C(C)=C2/c3c(N)cc(F)c(C)c3CCC2C)c(=O)c1COC.

What is the InChIKey of 2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-(methoxymethyl)-6-methyl-2-oxo-4-pyridinyl]butanal?

The InChIKey is OYGHPFHBPVQBBQ-PCLIKHOPSA-N. The full InChI is InChI=1S/C27H35FN2O3/c1-7-19(13-31)21-10-17(4)30(27(32)22(21)14-33-6)12-16(3)25-15(2)8-9-20-18(5)23(28)11-24(29)26(20)25/h10-11,13,15,19H,7-9,12,14,29H2,1-6H3/b25-16+.

What are the key properties of 2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-(methoxymethyl)-6-methyl-2-oxo-4-pyridinyl]butanal?

2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-(methoxymethyl)-6-methyl-2-oxo-4-pyridinyl]butanal has a molecular weight of 454.59 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2E)-2-(8-amino-6-fluoro-2,5-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-3-(methoxymethyl)-6-methyl-2-oxo-4-pyridinyl]butanal is sourced from PubChem (CID 176978169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).