8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-1-one

C23H26N4O4 — CID 121313959

IUPAC8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccncn2)C3=O)ccc2c1COC2=O
InChIInChI=1S/C23H26N4O4/c1-15-16(2-3-17-18(15)13-31-21(17)29)19(28)12-26-9-5-23(6-10-26)7-11-27(22(23)30)20-4-8-24-14-25-20/h2-4,8,14,19,28H,5-7,9-13H2,1H3/t19-/m0/s1
InChIKeyYSVVEZLSQFIUJW-IBGZPJMESA-N
MW422.49 g/mol
LogP2.01
Rot. Bonds4

About 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-1-one

8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 121313959) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-1-one
PubChem CID121313959
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccncn2)C3=O)ccc2c1COC2=O
InChIInChI=1S/C23H26N4O4/c1-15-16(2-3-17-18(15)13-31-21(17)29)19(28)12-26-9-5-23(6-10-26)7-11-27(22(23)30)20-4-8-24-14-25-20/h2-4,8,14,19,28H,5-7,9-13H2,1H3/t19-/m0/s1
InChIKeyYSVVEZLSQFIUJW-IBGZPJMESA-N
XLogP2.01
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-1-one (CID 121313959) is 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-1-one is Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccncn2)C3=O)ccc2c1COC2=O.
What is the InChIKey of 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is YSVVEZLSQFIUJW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N4O4/c1-15-16(2-3-17-18(15)13-31-21(17)29)19(28)12-26-9-5-23(6-10-26)7-11-27(22(23)30)20-4-8-24-14-25-20/h2-4,8,14,19,28H,5-7,9-13H2,1H3/t19-/m0/s1.
What are the key properties of 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-1-one?
8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 422.49 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 121313959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).