1'-(1-oxo-1-piperidin-1-ylpropan-2-yl)spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione

C21H28N4O3 — CID 110212312

IUPAC1'-(1-oxo-1-piperidin-1-ylpropan-2-yl)spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione
SMILESCC(C(=O)N1CCCCC1)N1CCC2(CCC1=O)NC(=O)c1ccccc1N2
InChIInChI=1S/C21H28N4O3/c1-15(20(28)24-12-5-2-6-13-24)25-14-11-21(10-9-18(25)26)22-17-8-4-3-7-16(17)19(27)23-21/h3-4,7-8,15,22H,2,5-6,9-14H2,1H3,(H,23,27)
InChIKeyAMRRDANFHXATHJ-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.95
Rot. Bonds2

About 1'-(1-oxo-1-piperidin-1-ylpropan-2-yl)spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione

1'-(1-oxo-1-piperidin-1-ylpropan-2-yl)spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione (PubChem CID 110212312) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1'-(1-oxo-1-piperidin-1-ylpropan-2-yl)spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione.

Molecular Properties

Compound Name1'-(1-oxo-1-piperidin-1-ylpropan-2-yl)spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione
PubChem CID110212312
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name1'-(1-oxo-1-piperidin-1-ylpropan-2-yl)spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione
SMILESCC(C(=O)N1CCCCC1)N1CCC2(CCC1=O)NC(=O)c1ccccc1N2
InChIInChI=1S/C21H28N4O3/c1-15(20(28)24-12-5-2-6-13-24)25-14-11-21(10-9-18(25)26)22-17-8-4-3-7-16(17)19(27)23-21/h3-4,7-8,15,22H,2,5-6,9-14H2,1H3,(H,23,27)
InChIKeyAMRRDANFHXATHJ-UHFFFAOYSA-N
XLogP1.95
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanoate
CID 95793434
(2R)-N-cyclobutyl-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanamide
CID 95793739
N-tert-butyl-2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)propanamide
CID 110212320
(2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-prop-2-ynylpropanamide
CID 95793724
(2R)-7-methyl-1'-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione
CID 124827546
6-chloro-1'-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione
CID 110212262
2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-[(2-fluorophenyl)methyl]propanamide
CID 46962515
2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 110212353
(2R)-1'-[(2R)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione
CID 124869372
(2R)-2-[(2R)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 95793794
1'-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione
CID 110211989
ethyl 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]acetate
CID 51595581

Frequently Asked Questions

What is the IUPAC name of 1'-(1-oxo-1-piperidin-1-ylpropan-2-yl)spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione?
The IUPAC name of 1'-(1-oxo-1-piperidin-1-ylpropan-2-yl)spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione (CID 110212312) is 1'-(1-oxo-1-piperidin-1-ylpropan-2-yl)spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione.
What is the SMILES notation for 1'-(1-oxo-1-piperidin-1-ylpropan-2-yl)spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione?
The canonical SMILES for 1'-(1-oxo-1-piperidin-1-ylpropan-2-yl)spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione is CC(C(=O)N1CCCCC1)N1CCC2(CCC1=O)NC(=O)c1ccccc1N2.
What is the InChIKey of 1'-(1-oxo-1-piperidin-1-ylpropan-2-yl)spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione?
The InChIKey is AMRRDANFHXATHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-15(20(28)24-12-5-2-6-13-24)25-14-11-21(10-9-18(25)26)22-17-8-4-3-7-16(17)19(27)23-21/h3-4,7-8,15,22H,2,5-6,9-14H2,1H3,(H,23,27).
What are the key properties of 1'-(1-oxo-1-piperidin-1-ylpropan-2-yl)spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione?
1'-(1-oxo-1-piperidin-1-ylpropan-2-yl)spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione has a molecular weight of 384.48 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1-oxo-1-piperidin-1-ylpropan-2-yl)spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione is sourced from PubChem (CID 110212312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).