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

C24H29N5O4 — CID 121314020

IUPAC8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-[2-(methylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCNc1nccc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)n1
InChIInChI=1S/C24H29N5O4/c1-15-16(3-4-17-18(15)14-33-21(17)31)19(30)13-28-10-6-24(7-11-28)8-12-29(22(24)32)20-5-9-26-23(25-2)27-20/h3-5,9,19,30H,6-8,10-14H2,1-2H3,(H,25,26,27)/t19-/m0/s1
InChIKeyDFAVOQJDABJWRE-IBGZPJMESA-N
MW451.53 g/mol
LogP2.05
Rot. Bonds5

About 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-[2-(methylamino)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-[2-(methylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 121314020) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-[2-(methylamino)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-[2-(methylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID121314020
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-[2-(methylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCNc1nccc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)n1
InChIInChI=1S/C24H29N5O4/c1-15-16(3-4-17-18(15)14-33-21(17)31)19(30)13-28-10-6-24(7-11-28)8-12-29(22(24)32)20-5-9-26-23(25-2)27-20/h3-5,9,19,30H,6-8,10-14H2,1-2H3,(H,25,26,27)/t19-/m0/s1
InChIKeyDFAVOQJDABJWRE-IBGZPJMESA-N
XLogP2.05
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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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-[2-(methylamino)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-[2-(methylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (CID 121314020) is 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-[2-(methylamino)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-[2-(methylamino)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-[2-(methylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is CNc1nccc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)n1.
What is the InChIKey of 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-[2-(methylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is DFAVOQJDABJWRE-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29N5O4/c1-15-16(3-4-17-18(15)14-33-21(17)31)19(30)13-28-10-6-24(7-11-28)8-12-29(22(24)32)20-5-9-26-23(25-2)27-20/h3-5,9,19,30H,6-8,10-14H2,1-2H3,(H,25,26,27)/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-[2-(methylamino)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-[2-(methylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 451.53 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-[2-(methylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 121314020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).