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

C22H29ClN4O3 — CID 110212262

IUPAC6-chloro-1'-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione
SMILESCC1CCCN(C(=O)C(C)N2CCC3(CCC2=O)NC(=O)c2cc(Cl)ccc2N3)C1
InChIInChI=1S/C22H29ClN4O3/c1-14-4-3-10-26(13-14)21(30)15(2)27-11-9-22(8-7-19(27)28)24-18-6-5-16(23)12-17(18)20(29)25-22/h5-6,12,14-15,24H,3-4,7-11,13H2,1-2H3,(H,25,29)
InChIKeySCCAHMZDCIOURH-UHFFFAOYSA-N
MW432.95 g/mol
LogP2.85
Rot. Bonds2

About 6-chloro-1'-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione

6-chloro-1'-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione (PubChem CID 110212262) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is 6-chloro-1'-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione.

Molecular Properties

Compound Name6-chloro-1'-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione
PubChem CID110212262
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC Name6-chloro-1'-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione
SMILESCC1CCCN(C(=O)C(C)N2CCC3(CCC2=O)NC(=O)c2cc(Cl)ccc2N3)C1
InChIInChI=1S/C22H29ClN4O3/c1-14-4-3-10-26(13-14)21(30)15(2)27-11-9-22(8-7-19(27)28)24-18-6-5-16(23)12-17(18)20(29)25-22/h5-6,12,14-15,24H,3-4,7-11,13H2,1-2H3,(H,25,29)
InChIKeySCCAHMZDCIOURH-UHFFFAOYSA-N
XLogP2.85
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
1'-(1-oxo-1-piperidin-1-ylpropan-2-yl)spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione
CID 110212312
(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)-N-cyclobutyl-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanamide
CID 95793739
1'-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione
CID 110211989
ethyl (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanoate
CID 95793434
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
2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-[(2-fluorophenyl)methyl]propanamide
CID 46962515
6-chloro-1'-(2-phenylacetyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 42875396
1'-[1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-6-methylspiro[3H-chromene-2,5'-azepane]-2',4-dione
CID 110213147
2-(2,4-dichlorophenoxy)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 4252748

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1'-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione?
The IUPAC name of 6-chloro-1'-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione (CID 110212262) is 6-chloro-1'-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione.
What is the SMILES notation for 6-chloro-1'-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione?
The canonical SMILES for 6-chloro-1'-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione is CC1CCCN(C(=O)C(C)N2CCC3(CCC2=O)NC(=O)c2cc(Cl)ccc2N3)C1.
What is the InChIKey of 6-chloro-1'-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione?
The InChIKey is SCCAHMZDCIOURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O3/c1-14-4-3-10-26(13-14)21(30)15(2)27-11-9-22(8-7-19(27)28)24-18-6-5-16(23)12-17(18)20(29)25-22/h5-6,12,14-15,24H,3-4,7-11,13H2,1-2H3,(H,25,29).
What are the key properties of 6-chloro-1'-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione?
6-chloro-1'-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione has a molecular weight of 432.95 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1'-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione is sourced from PubChem (CID 110212262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).