1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(2,6-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea

C35H42N4O2 — CID 22217900

About 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(2,6-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea

1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(2,6-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 22217900) has the molecular formula C35H42N4O2 and a molecular weight of 550.75 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(2,6-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(2,6-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea
• PubChem CID: 22217900
• Molecular Formula: C35H42N4O2
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.33
• IUPAC Name: 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(2,6-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea
• SMILES: COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3C(C)CCCC3C)nc2)c2ccccc12
• InChI: InChI=1S/C35H42N4O2/c1-23-10-9-11-24(2)39(23)22-27-16-14-25(21-36-27)28-17-18-31(30-13-8-7-12-29(28)30)37-34(40)38-32-20-26(35(3,4)5)15-19-33(32)41-6/h7-8,12-21,23-24H,9-11,22H2,1-6H3,(H2,37,38,40)
• InChIKey: OXGNMBLVMSVAPZ-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.75
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(2,6-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea?

The IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(2,6-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea (CID 22217900) is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(2,6-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea.

What is the SMILES notation for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(2,6-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea?

The canonical SMILES for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(2,6-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea is COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3C(C)CCCC3C)nc2)c2ccccc12.

What is the InChIKey of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(2,6-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea?

The InChIKey is OXGNMBLVMSVAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O2/c1-23-10-9-11-24(2)39(23)22-27-16-14-25(21-36-27)28-17-18-31(30-13-8-7-12-29(28)30)37-34(40)38-32-20-26(35(3,4)5)15-19-33(32)41-6/h7-8,12-21,23-24H,9-11,22H2,1-6H3,(H2,37,38,40).

What are the key properties of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(2,6-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea?

1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(2,6-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 550.75 g/mol, XLogP of 8.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(2,6-dimethylpiperidin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 22217900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).