1,6-dimethyl-4-[(4R)-4-[4-(2-methylbutan-2-yl)phenoxy]-3-methylidenepiperidin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile

C28H32N4O2 — CID 156802049

About 1,6-dimethyl-4-[(4R)-4-[4-(2-methylbutan-2-yl)phenoxy]-3-methylidenepiperidin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile

1,6-dimethyl-4-[(4R)-4-[4-(2-methylbutan-2-yl)phenoxy]-3-methylidenepiperidin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 156802049) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1,6-dimethyl-4-[(4R)-4-[4-(2-methylbutan-2-yl)phenoxy]-3-methylidenepiperidin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1,6-dimethyl-4-[(4R)-4-[4-(2-methylbutan-2-yl)phenoxy]-3-methylidenepiperidin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile
• PubChem CID: 156802049
• Molecular Formula: C28H32N4O2
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.25
• IUPAC Name: 1,6-dimethyl-4-[(4R)-4-[4-(2-methylbutan-2-yl)phenoxy]-3-methylidenepiperidin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile
• SMILES: C=C1CN(c2c(C#N)c(=O)n(C)c3ccc(C)nc23)CC[C@H]1Oc1ccc(C(C)(C)CC)cc1
• InChI: InChI=1S/C28H32N4O2/c1-7-28(4,5)20-9-11-21(12-10-20)34-24-14-15-32(17-18(24)2)26-22(16-29)27(33)31(6)23-13-8-19(3)30-25(23)26/h8-13,24H,2,7,14-15,17H2,1,3-6H3/t24-/m1/s1
• InChIKey: FMVKHPGXRWZQAT-XMMPIXPASA-N
• XLogP: 5.02
• TPSA: 71.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-4-[(4R)-4-[4-(2-methylbutan-2-yl)phenoxy]-3-methylidenepiperidin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile?

The IUPAC name of 1,6-dimethyl-4-[(4R)-4-[4-(2-methylbutan-2-yl)phenoxy]-3-methylidenepiperidin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 156802049) is 1,6-dimethyl-4-[(4R)-4-[4-(2-methylbutan-2-yl)phenoxy]-3-methylidenepiperidin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile.

What is the SMILES notation for 1,6-dimethyl-4-[(4R)-4-[4-(2-methylbutan-2-yl)phenoxy]-3-methylidenepiperidin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile?

The canonical SMILES for 1,6-dimethyl-4-[(4R)-4-[4-(2-methylbutan-2-yl)phenoxy]-3-methylidenepiperidin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile is C=C1CN(c2c(C#N)c(=O)n(C)c3ccc(C)nc23)CC[C@H]1Oc1ccc(C(C)(C)CC)cc1.

What is the InChIKey of 1,6-dimethyl-4-[(4R)-4-[4-(2-methylbutan-2-yl)phenoxy]-3-methylidenepiperidin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile?

The InChIKey is FMVKHPGXRWZQAT-XMMPIXPASA-N. The full InChI is InChI=1S/C28H32N4O2/c1-7-28(4,5)20-9-11-21(12-10-20)34-24-14-15-32(17-18(24)2)26-22(16-29)27(33)31(6)23-13-8-19(3)30-25(23)26/h8-13,24H,2,7,14-15,17H2,1,3-6H3/t24-/m1/s1.

What are the key properties of 1,6-dimethyl-4-[(4R)-4-[4-(2-methylbutan-2-yl)phenoxy]-3-methylidenepiperidin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile?

1,6-dimethyl-4-[(4R)-4-[4-(2-methylbutan-2-yl)phenoxy]-3-methylidenepiperidin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 456.59 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,6-dimethyl-4-[(4R)-4-[4-(2-methylbutan-2-yl)phenoxy]-3-methylidenepiperidin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 156802049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).