1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea

C32H36N4O4 — CID 91068032

About 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea

1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 91068032) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• PubChem CID: 91068032
• Molecular Formula: C32H36N4O4
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.27
• IUPAC Name: 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• SMILES: COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(CN3CC[C@@H](O)C3)c2)c2ccccc12
• InChI: InChI=1S/C32H36N4O4/c1-32(2,3)21-9-11-30(39-4)28(17-21)35-31(38)34-27-10-12-29(26-8-6-5-7-25(26)27)40-24-13-15-33-22(18-24)19-36-16-14-23(37)20-36/h5-13,15,17-18,23,37H,14,16,19-20H2,1-4H3,(H2,34,35,38)/t23-/m1/s1
• InChIKey: SUTHHAPFBTZZCH-HSZRJFAPSA-N
• XLogP: 6.54
• TPSA: 95.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea (CID 91068032) is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

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

The canonical SMILES for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea is COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(CN3CC[C@@H](O)C3)c2)c2ccccc12.

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

The InChIKey is SUTHHAPFBTZZCH-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-32(2,3)21-9-11-30(39-4)28(17-21)35-31(38)34-27-10-12-29(26-8-6-5-7-25(26)27)40-24-13-15-33-22(18-24)19-36-16-14-23(37)20-36/h5-13,15,17-18,23,37H,14,16,19-20H2,1-4H3,(H2,34,35,38)/t23-/m1/s1.

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

1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 540.66 g/mol, XLogP of 6.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 91068032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).