1-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

C31H32N4O3 — CID 10207644

About 1-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 10207644) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 1-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
• PubChem CID: 10207644
• Molecular Formula: C31H32N4O3
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.25
• IUPAC Name: 1-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
• SMILES: O=C(Nc1cc2c(cc1O)CCCC2)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12
• InChI: InChI=1S/C31H32N4O3/c36-30-18-22-6-2-1-5-21(22)17-29(30)34-31(37)33-28-12-11-25(26-7-3-4-8-27(26)28)23-9-10-24(32-19-23)20-35-13-15-38-16-14-35/h3-4,7-12,17-19,36H,1-2,5-6,13-16,20H2,(H2,33,34,37)
• InChIKey: TZQUDCVXRIQQNV-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 86.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The IUPAC name of 1-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 10207644) is 1-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

What is the SMILES notation for 1-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The canonical SMILES for 1-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is O=C(Nc1cc2c(cc1O)CCCC2)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12.

What is the InChIKey of 1-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The InChIKey is TZQUDCVXRIQQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c36-30-18-22-6-2-1-5-21(22)17-29(30)34-31(37)33-28-12-11-25(26-7-3-4-8-27(26)28)23-9-10-24(32-19-23)20-35-13-15-38-16-14-35/h3-4,7-12,17-19,36H,1-2,5-6,13-16,20H2,(H2,33,34,37).

What are the key properties of 1-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

1-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 508.62 g/mol, XLogP of 5.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 10207644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).