1-[(2S)-2-methylpiperidine-1-carboximidoyl]-5-[[(4S)-4-propyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]pyridin-2-imine

C25H34N4O — CID 130306404

About 1-[(2S)-2-methylpiperidine-1-carboximidoyl]-5-[[(4S)-4-propyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]pyridin-2-imine

1-[(2S)-2-methylpiperidine-1-carboximidoyl]-5-[[(4S)-4-propyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]pyridin-2-imine (PubChem CID 130306404) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-[(2S)-2-methylpiperidine-1-carboximidoyl]-5-[[(4S)-4-propyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]pyridin-2-imine.

Molecular Properties

• Compound Name: 1-[(2S)-2-methylpiperidine-1-carboximidoyl]-5-[[(4S)-4-propyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]pyridin-2-imine
• PubChem CID: 130306404
• Molecular Formula: C25H34N4O
• Molecular Weight: 406.57 g/mol
• Exact Mass: 406.27
• IUPAC Name: 1-[(2S)-2-methylpiperidine-1-carboximidoyl]-5-[[(4S)-4-propyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]pyridin-2-imine
• SMILES: [H]/N=C(\N1CCCC[C@@H]1C)n1cc(OC2CC[C@H](CCC)c3ccccc32)cc/c1=N\[H]
• InChI: InChI=1S/C25H34N4O/c1-3-8-19-12-14-23(22-11-5-4-10-21(19)22)30-20-13-15-24(26)29(17-20)25(27)28-16-7-6-9-18(28)2/h4-5,10-11,13,15,17-19,23,26-27H,3,6-9,12,14,16H2,1-2H3/b26-24+,27-25+/t18-,19-,23?/m0/s1
• InChIKey: DBJSNIDBYJXFMY-VTTYNRKGSA-N
• XLogP: 5.42
• TPSA: 65.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.57
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methylpiperidine-1-carboximidoyl]-5-[[(4S)-4-propyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]pyridin-2-imine?

The IUPAC name of 1-[(2S)-2-methylpiperidine-1-carboximidoyl]-5-[[(4S)-4-propyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]pyridin-2-imine (CID 130306404) is 1-[(2S)-2-methylpiperidine-1-carboximidoyl]-5-[[(4S)-4-propyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]pyridin-2-imine.

What is the SMILES notation for 1-[(2S)-2-methylpiperidine-1-carboximidoyl]-5-[[(4S)-4-propyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]pyridin-2-imine?

The canonical SMILES for 1-[(2S)-2-methylpiperidine-1-carboximidoyl]-5-[[(4S)-4-propyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]pyridin-2-imine is [H]/N=C(\N1CCCC[C@@H]1C)n1cc(OC2CC[C@H](CCC)c3ccccc32)cc/c1=N\[H].

What is the InChIKey of 1-[(2S)-2-methylpiperidine-1-carboximidoyl]-5-[[(4S)-4-propyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]pyridin-2-imine?

The InChIKey is DBJSNIDBYJXFMY-VTTYNRKGSA-N. The full InChI is InChI=1S/C25H34N4O/c1-3-8-19-12-14-23(22-11-5-4-10-21(19)22)30-20-13-15-24(26)29(17-20)25(27)28-16-7-6-9-18(28)2/h4-5,10-11,13,15,17-19,23,26-27H,3,6-9,12,14,16H2,1-2H3/b26-24+,27-25+/t18-,19-,23?/m0/s1.

What are the key properties of 1-[(2S)-2-methylpiperidine-1-carboximidoyl]-5-[[(4S)-4-propyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]pyridin-2-imine?

1-[(2S)-2-methylpiperidine-1-carboximidoyl]-5-[[(4S)-4-propyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]pyridin-2-imine has a molecular weight of 406.57 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-methylpiperidine-1-carboximidoyl]-5-[[(4S)-4-propyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]pyridin-2-imine is sourced from PubChem (CID 130306404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).