1'-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione

C21H28N4O3 — CID 110211989

IUPAC1'-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione
SMILESCC1CCCN(C(=O)CN2CCC3(CCC2=O)NC(=O)c2ccccc2N3)C1
InChIInChI=1S/C21H28N4O3/c1-15-5-4-11-24(13-15)19(27)14-25-12-10-21(9-8-18(25)26)22-17-7-3-2-6-16(17)20(28)23-21/h2-3,6-7,15,22H,4-5,8-14H2,1H3,(H,23,28)
InChIKeyWBQQPVUIKZSHIA-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.81
Rot. Bonds2

About 1'-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione

1'-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione (PubChem CID 110211989) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1'-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione.

Molecular Properties

Compound Name1'-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione
PubChem CID110211989
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name1'-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione
SMILESCC1CCCN(C(=O)CN2CCC3(CCC2=O)NC(=O)c2ccccc2N3)C1
InChIInChI=1S/C21H28N4O3/c1-15-5-4-11-24(13-15)19(27)14-25-12-10-21(9-8-18(25)26)22-17-7-3-2-6-16(17)20(28)23-21/h2-3,6-7,15,22H,4-5,8-14H2,1H3,(H,23,28)
InChIKeyWBQQPVUIKZSHIA-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1'-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione with MolForge

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Related Compounds

(2R)-1'-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione
CID 92574331
(2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione
CID 92572053
(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
(2R)-N-cyclobutyl-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanamide
CID 95793739
2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(2-methylquinolin-6-yl)acetamide
CID 92560441
methyl 3-oxo-3-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-yl)propanoate
CID 134069534
(2R,3'R)-3'-methylspiro[1,3-dihydroquinazoline-2,1'-cyclohexane]-4-one
CID 95167747
(2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 95793127
ethyl (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanoate
CID 95793434
1'-methyl-2'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
CID 110212214
(1'S,2R,2'R,4'R)-1'-methyl-2'-[(3R)-3-methylpiperidine-1-carbonyl]spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
CID 124909813

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione?
The IUPAC name of 1'-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione (CID 110211989) is 1'-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione.
What is the SMILES notation for 1'-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione?
The canonical SMILES for 1'-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione is CC1CCCN(C(=O)CN2CCC3(CCC2=O)NC(=O)c2ccccc2N3)C1.
What is the InChIKey of 1'-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione?
The InChIKey is WBQQPVUIKZSHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-15-5-4-11-24(13-15)19(27)14-25-12-10-21(9-8-18(25)26)22-17-7-3-2-6-16(17)20(28)23-21/h2-3,6-7,15,22H,4-5,8-14H2,1H3,(H,23,28).
What are the key properties of 1'-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione?
1'-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione has a molecular weight of 384.48 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione is sourced from PubChem (CID 110211989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).