N-[3-tert-butyl-1-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-4-[4-[[1-(2,6-dimethylpiperidine-1-carboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

C43H59N9O3 — CID 123782412

About N-[3-tert-butyl-1-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-4-[4-[[1-(2,6-dimethylpiperidine-1-carboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

N-[3-tert-butyl-1-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-4-[4-[[1-(2,6-dimethylpiperidine-1-carboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (PubChem CID 123782412) has the molecular formula C43H59N9O3 and a molecular weight of 750.01 g/mol. Its IUPAC name is N-[3-tert-butyl-1-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-4-[4-[[1-(2,6-dimethylpiperidine-1-carboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-4-[4-[[1-(2,6-dimethylpiperidine-1-carboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
• PubChem CID: 123782412
• Molecular Formula: C43H59N9O3
• Molecular Weight: 750.01 g/mol
• Exact Mass: 749.47
• IUPAC Name: N-[3-tert-butyl-1-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-4-[4-[[1-(2,6-dimethylpiperidine-1-carboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
• SMILES: [H]/N=C(\N1C(C)CCCC1C)n1cc(OC2CCC(CCCC(=O)Nc3cc(C(C)(C)C)nn3-c3cncc(OCCN(C)C)c3)c3ccccc32)cc/c1=N\[H]
• InChI: InChI=1S/C43H59N9O3/c1-29-12-10-13-30(2)51(29)42(45)50-28-33(19-21-39(50)44)55-37-20-18-31(35-15-8-9-16-36(35)37)14-11-17-41(53)47-40-25-38(43(3,4)5)48-52(40)32-24-34(27-46-26-32)54-23-22-49(6)7/h8-9,15-16,19,21,24-31,37,44-45H,10-14,17-18,20,22-23H2,1-7H3,(H,47,53)/b44-39+,45-42-
• InChIKey: AEHDJGBZUXYFOA-QSBFFRPDSA-N
• XLogP: 7.64
• TPSA: 137.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.01
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 N-[3-tert-butyl-1-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-4-[4-[[1-(2,6-dimethylpiperidine-1-carboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?

The IUPAC name of N-[3-tert-butyl-1-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-4-[4-[[1-(2,6-dimethylpiperidine-1-carboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (CID 123782412) is N-[3-tert-butyl-1-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-4-[4-[[1-(2,6-dimethylpiperidine-1-carboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.

What is the SMILES notation for N-[3-tert-butyl-1-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-4-[4-[[1-(2,6-dimethylpiperidine-1-carboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?

The canonical SMILES for N-[3-tert-butyl-1-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-4-[4-[[1-(2,6-dimethylpiperidine-1-carboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is [H]/N=C(\N1C(C)CCCC1C)n1cc(OC2CCC(CCCC(=O)Nc3cc(C(C)(C)C)nn3-c3cncc(OCCN(C)C)c3)c3ccccc32)cc/c1=N\[H].

What is the InChIKey of N-[3-tert-butyl-1-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-4-[4-[[1-(2,6-dimethylpiperidine-1-carboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?

The InChIKey is AEHDJGBZUXYFOA-QSBFFRPDSA-N. The full InChI is InChI=1S/C43H59N9O3/c1-29-12-10-13-30(2)51(29)42(45)50-28-33(19-21-39(50)44)55-37-20-18-31(35-15-8-9-16-36(35)37)14-11-17-41(53)47-40-25-38(43(3,4)5)48-52(40)32-24-34(27-46-26-32)54-23-22-49(6)7/h8-9,15-16,19,21,24-31,37,44-45H,10-14,17-18,20,22-23H2,1-7H3,(H,47,53)/b44-39+,45-42-.

What are the key properties of N-[3-tert-butyl-1-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-4-[4-[[1-(2,6-dimethylpiperidine-1-carboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?

N-[3-tert-butyl-1-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-4-[4-[[1-(2,6-dimethylpiperidine-1-carboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide has a molecular weight of 750.01 g/mol, XLogP of 7.64, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]pyrazol-5-yl]-4-[4-[[1-(2,6-dimethylpiperidine-1-carboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is sourced from PubChem (CID 123782412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).