(3R,5R)-3-hydroxy-8-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-oxa-8-azaspiro[4.5]decan-7-one

C22H26N2O4 — CID 67995868

IUPAC(3R,5R)-3-hydroxy-8-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-oxa-8-azaspiro[4.5]decan-7-one
SMILESC[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@@]2(CC[C@@H](O)C2)OC1=O
InChIInChI=1S/C22H26N2O4/c1-15(24-12-10-22(28-21(24)27)9-7-19(25)14-22)16-3-5-17(6-4-16)18-8-11-23(2)20(26)13-18/h3-6,8,11,13,15,19,25H,7,9-10,12,14H2,1-2H3/t15-,19+,22+/m0/s1
InChIKeyXUWZHNIUAHKYPJ-VQPPSCEASA-N
MW382.46 g/mol
LogP3.24
Rot. Bonds3

About (3R,5R)-3-hydroxy-8-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-oxa-8-azaspiro[4.5]decan-7-one

(3R,5R)-3-hydroxy-8-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-oxa-8-azaspiro[4.5]decan-7-one (PubChem CID 67995868) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (3R,5R)-3-hydroxy-8-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-oxa-8-azaspiro[4.5]decan-7-one.

Molecular Properties

Compound Name(3R,5R)-3-hydroxy-8-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-oxa-8-azaspiro[4.5]decan-7-one
PubChem CID67995868
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(3R,5R)-3-hydroxy-8-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-oxa-8-azaspiro[4.5]decan-7-one
SMILESC[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@@]2(CC[C@@H](O)C2)OC1=O
InChIInChI=1S/C22H26N2O4/c1-15(24-12-10-22(28-21(24)27)9-7-19(25)14-22)16-3-5-17(6-4-16)18-8-11-23(2)20(26)13-18/h3-6,8,11,13,15,19,25H,7,9-10,12,14H2,1-2H3/t15-,19+,22+/m0/s1
InChIKeyXUWZHNIUAHKYPJ-VQPPSCEASA-N
XLogP3.24
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-hydroxy-8-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-oxa-8-azaspiro[4.5]decan-7-one?
The IUPAC name of (3R,5R)-3-hydroxy-8-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-oxa-8-azaspiro[4.5]decan-7-one (CID 67995868) is (3R,5R)-3-hydroxy-8-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-oxa-8-azaspiro[4.5]decan-7-one.
What is the SMILES notation for (3R,5R)-3-hydroxy-8-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-oxa-8-azaspiro[4.5]decan-7-one?
The canonical SMILES for (3R,5R)-3-hydroxy-8-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-oxa-8-azaspiro[4.5]decan-7-one is C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@@]2(CC[C@@H](O)C2)OC1=O.
What is the InChIKey of (3R,5R)-3-hydroxy-8-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-oxa-8-azaspiro[4.5]decan-7-one?
The InChIKey is XUWZHNIUAHKYPJ-VQPPSCEASA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15(24-12-10-22(28-21(24)27)9-7-19(25)14-22)16-3-5-17(6-4-16)18-8-11-23(2)20(26)13-18/h3-6,8,11,13,15,19,25H,7,9-10,12,14H2,1-2H3/t15-,19+,22+/m0/s1.
What are the key properties of (3R,5R)-3-hydroxy-8-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-oxa-8-azaspiro[4.5]decan-7-one?
(3R,5R)-3-hydroxy-8-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-oxa-8-azaspiro[4.5]decan-7-one has a molecular weight of 382.46 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-hydroxy-8-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-oxa-8-azaspiro[4.5]decan-7-one is sourced from PubChem (CID 67995868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).