9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,9-diazaspiro[5.5]undecan-1-one

C26H32N2O4 — CID 134166639

About 9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,9-diazaspiro[5.5]undecan-1-one

9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 134166639) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

• Compound Name: 9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,9-diazaspiro[5.5]undecan-1-one
• PubChem CID: 134166639
• Molecular Formula: C26H32N2O4
• Molecular Weight: 436.55 g/mol
• Exact Mass: 436.24
• IUPAC Name: 9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,9-diazaspiro[5.5]undecan-1-one
• SMILES: C=C1C=C(N2CCCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)CC1
• InChI: InChI=1S/C26H32N2O4/c1-17-4-5-19(14-17)28-11-3-8-26(25(28)31)9-12-27(13-10-26)15-23(29)20-6-7-21-22(18(20)2)16-32-24(21)30/h6-7,14,23,29H,1,3-5,8-13,15-16H2,2H3/t23-/m0/s1
• InChIKey: MFYWZYWEXQVJDO-QHCPKHFHSA-N
• XLogP: 3.64
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.55
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,9-diazaspiro[5.5]undecan-1-one?

The IUPAC name of 9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,9-diazaspiro[5.5]undecan-1-one (CID 134166639) is 9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,9-diazaspiro[5.5]undecan-1-one.

What is the SMILES notation for 9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,9-diazaspiro[5.5]undecan-1-one?

The canonical SMILES for 9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,9-diazaspiro[5.5]undecan-1-one is C=C1C=C(N2CCCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)CC1.

What is the InChIKey of 9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,9-diazaspiro[5.5]undecan-1-one?

The InChIKey is MFYWZYWEXQVJDO-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-17-4-5-19(14-17)28-11-3-8-26(25(28)31)9-12-27(13-10-26)15-23(29)20-6-7-21-22(18(20)2)16-32-24(21)30/h6-7,14,23,29H,1,3-5,8-13,15-16H2,2H3/t23-/m0/s1.

What are the key properties of 9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,9-diazaspiro[5.5]undecan-1-one?

9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 436.55 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 134166639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).