tert-butyl 4-[6-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate

C36H39N3O4 — CID 134582835

About tert-butyl 4-[6-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 134582835) has the molecular formula C36H39N3O4 and a molecular weight of 577.73 g/mol. Its IUPAC name is tert-butyl 4-[6-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 134582835
• Molecular Formula: C36H39N3O4
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.29
• IUPAC Name: tert-butyl 4-[6-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(Oc3ccc([C@@H]4c5ccc(O)cc5CCC4c4ccccc4)cc3)nc2)CC1
• InChI: InChI=1S/C36H39N3O4/c1-36(2,3)43-35(41)39-21-19-38(20-22-39)28-12-18-33(37-24-28)42-30-14-9-26(10-15-30)34-31(25-7-5-4-6-8-25)16-11-27-23-29(40)13-17-32(27)34/h4-10,12-15,17-18,23-24,31,34,40H,11,16,19-22H2,1-3H3/t31?,34-/m0/s1
• InChIKey: VHWQLVCLMSLKKA-AEHIRBQFSA-N
• XLogP: 7.50
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate (CID 134582835) is tert-butyl 4-[6-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Oc3ccc([C@@H]4c5ccc(O)cc5CCC4c4ccccc4)cc3)nc2)CC1.

What is the InChIKey of tert-butyl 4-[6-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate?

The InChIKey is VHWQLVCLMSLKKA-AEHIRBQFSA-N. The full InChI is InChI=1S/C36H39N3O4/c1-36(2,3)43-35(41)39-21-19-38(20-22-39)28-12-18-33(37-24-28)42-30-14-9-26(10-15-30)34-31(25-7-5-4-6-8-25)16-11-27-23-29(40)13-17-32(27)34/h4-10,12-15,17-18,23-24,31,34,40H,11,16,19-22H2,1-3H3/t31?,34-/m0/s1.

What are the key properties of tert-butyl 4-[6-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[6-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 577.73 g/mol, XLogP of 7.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[4-[(1R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 134582835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).