(2R)-1'-[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione

C22H28N2O5 — CID 95794502

IUPAC(2R)-1'-[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione
SMILESC[C@H](C(=O)N1CCC(O)CC1)N1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2
InChIInChI=1S/C22H28N2O5/c1-15(21(28)23-11-7-16(25)8-12-23)24-13-10-22(9-6-20(24)27)14-18(26)17-4-2-3-5-19(17)29-22/h2-5,15-16,25H,6-14H2,1H3/t15-,22-/m1/s1
InChIKeyKRXIWTQETNNDBU-IVZQSRNASA-N
MW400.48 g/mol
LogP1.77
Rot. Bonds2

About (2R)-1'-[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione

(2R)-1'-[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione (PubChem CID 95794502) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is (2R)-1'-[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione.

Molecular Properties

Compound Name(2R)-1'-[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione
PubChem CID95794502
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name(2R)-1'-[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione
SMILESC[C@H](C(=O)N1CCC(O)CC1)N1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2
InChIInChI=1S/C22H28N2O5/c1-15(21(28)23-11-7-16(25)8-12-23)24-13-10-22(9-6-20(24)27)14-18(26)17-4-2-3-5-19(17)29-22/h2-5,15-16,25H,6-14H2,1H3/t15-,22-/m1/s1
InChIKeyKRXIWTQETNNDBU-IVZQSRNASA-N
XLogP1.77
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)propanoyl]piperidine-4-carboxamide
CID 110212788
1'-[1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione
CID 110212803
(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide
CID 95794519
1'-[1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-6-methylspiro[3H-chromene-2,5'-azepane]-2',4-dione
CID 110213147
1'-(2-methylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260499
(2R)-N-[3-(dimethylamino)propyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 92551471
(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 124813926
(2S)-2-[(2S)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 95794521
(2S)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]propanamide
CID 92562568
7-methoxy-1'-[(2S)-2-(2-oxopyrrolidin-1-yl)propanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 51583615
(2R)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 92603462
1'-(3-methylbutanoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585824

Frequently Asked Questions

What is the IUPAC name of (2R)-1'-[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione?
The IUPAC name of (2R)-1'-[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione (CID 95794502) is (2R)-1'-[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione.
What is the SMILES notation for (2R)-1'-[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione?
The canonical SMILES for (2R)-1'-[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione is C[C@H](C(=O)N1CCC(O)CC1)N1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2.
What is the InChIKey of (2R)-1'-[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione?
The InChIKey is KRXIWTQETNNDBU-IVZQSRNASA-N. The full InChI is InChI=1S/C22H28N2O5/c1-15(21(28)23-11-7-16(25)8-12-23)24-13-10-22(9-6-20(24)27)14-18(26)17-4-2-3-5-19(17)29-22/h2-5,15-16,25H,6-14H2,1H3/t15-,22-/m1/s1.
What are the key properties of (2R)-1'-[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione?
(2R)-1'-[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione has a molecular weight of 400.48 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1'-[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione is sourced from PubChem (CID 95794502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).