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

IUPAC9-[(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
SMILESC=C1C=C(N2CCCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)CC1
InChIInChI=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
InChIKeyMFYWZYWEXQVJDO-QHCPKHFHSA-N
MW436.55 g/mol
LogP3.64
Rot. Bonds4

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 Name9-[(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 CID134166639
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name9-[(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
SMILESC=C1C=C(N2CCCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)CC1
InChIInChI=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
InChIKeyMFYWZYWEXQVJDO-QHCPKHFHSA-N
XLogP3.64
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).