(4R)-1-[6-[[6-(2-cyclobutylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one

C26H32N2O3 — CID 147479211

About (4R)-1-[6-[[6-(2-cyclobutylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one

(4R)-1-[6-[[6-(2-cyclobutylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one (PubChem CID 147479211) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is (4R)-1-[6-[[6-(2-cyclobutylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one.

Molecular Properties

• Compound Name: (4R)-1-[6-[[6-(2-cyclobutylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one
• PubChem CID: 147479211
• Molecular Formula: C26H32N2O3
• Molecular Weight: 420.55 g/mol
• Exact Mass: 420.24
• IUPAC Name: (4R)-1-[6-[[6-(2-cyclobutylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one
• SMILES: O=C1C[C@@H](O)CN1c1ccc(Oc2ccc3c(c2)CC(CCC2CCC2)CCC3)nc1
• InChI: InChI=1S/C26H32N2O3/c29-23-15-26(30)28(17-23)22-10-12-25(27-16-22)31-24-11-9-20-6-2-5-19(13-21(20)14-24)8-7-18-3-1-4-18/h9-12,14,16,18-19,23,29H,1-8,13,15,17H2/t19?,23-/m1/s1
• InChIKey: FDHHQBVLQFCRGV-LEQGEALCSA-N
• XLogP: 5.05
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.55
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[6-[[6-(2-cyclobutylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one?

The IUPAC name of (4R)-1-[6-[[6-(2-cyclobutylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one (CID 147479211) is (4R)-1-[6-[[6-(2-cyclobutylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one.

What is the SMILES notation for (4R)-1-[6-[[6-(2-cyclobutylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one?

The canonical SMILES for (4R)-1-[6-[[6-(2-cyclobutylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one is O=C1C[C@@H](O)CN1c1ccc(Oc2ccc3c(c2)CC(CCC2CCC2)CCC3)nc1.

What is the InChIKey of (4R)-1-[6-[[6-(2-cyclobutylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one?

The InChIKey is FDHHQBVLQFCRGV-LEQGEALCSA-N. The full InChI is InChI=1S/C26H32N2O3/c29-23-15-26(30)28(17-23)22-10-12-25(27-16-22)31-24-11-9-20-6-2-5-19(13-21(20)14-24)8-7-18-3-1-4-18/h9-12,14,16,18-19,23,29H,1-8,13,15,17H2/t19?,23-/m1/s1.

What are the key properties of (4R)-1-[6-[[6-(2-cyclobutylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one?

(4R)-1-[6-[[6-(2-cyclobutylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one has a molecular weight of 420.55 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[6-[[6-(2-cyclobutylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-3-pyridinyl]-4-hydroxypyrrolidin-2-one is sourced from PubChem (CID 147479211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).