1-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-3-(4-phenylphenyl)urea

C30H35N3O2 — CID 71243178

About 1-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-3-(4-phenylphenyl)urea

1-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-3-(4-phenylphenyl)urea (PubChem CID 71243178) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-3-(4-phenylphenyl)urea.

Molecular Properties

• Compound Name: 1-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-3-(4-phenylphenyl)urea
• PubChem CID: 71243178
• Molecular Formula: C30H35N3O2
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.27
• IUPAC Name: 1-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-3-(4-phenylphenyl)urea
• SMILES: O=C(Nc1ccc(-c2ccccc2)cc1)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C30H35N3O2/c34-29(26-13-12-23-10-4-5-11-25(23)20-26)28(21-33-18-6-7-19-33)32-30(35)31-27-16-14-24(15-17-27)22-8-2-1-3-9-22/h1-3,8-9,12-17,20,28-29,34H,4-7,10-11,18-19,21H2,(H2,31,32,35)/t28-,29-/m1/s1
• InChIKey: UJFXDKMGMRLYFJ-FQLXRVMXSA-N
• XLogP: 5.55
• TPSA: 64.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-3-(4-phenylphenyl)urea?

The IUPAC name of 1-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-3-(4-phenylphenyl)urea (CID 71243178) is 1-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-3-(4-phenylphenyl)urea.

What is the SMILES notation for 1-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-3-(4-phenylphenyl)urea?

The canonical SMILES for 1-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-3-(4-phenylphenyl)urea is O=C(Nc1ccc(-c2ccccc2)cc1)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)CCCC2.

What is the InChIKey of 1-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-3-(4-phenylphenyl)urea?

The InChIKey is UJFXDKMGMRLYFJ-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H35N3O2/c34-29(26-13-12-23-10-4-5-11-25(23)20-26)28(21-33-18-6-7-19-33)32-30(35)31-27-16-14-24(15-17-27)22-8-2-1-3-9-22/h1-3,8-9,12-17,20,28-29,34H,4-7,10-11,18-19,21H2,(H2,31,32,35)/t28-,29-/m1/s1.

What are the key properties of 1-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-3-(4-phenylphenyl)urea?

1-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-3-(4-phenylphenyl)urea has a molecular weight of 469.63 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-3-(4-phenylphenyl)urea is sourced from PubChem (CID 71243178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).