carbon dioxide;1-(8-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-2-(4-methyl-2-pyridinyl)ethanone

C22H23ClN2O4 — CID 158675437

IUPACcarbon dioxide;1-(8-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-2-(4-methyl-2-pyridinyl)ethanone
SMILESCc1ccnc(CC(=O)N2CCC3(CCc4cccc(Cl)c4O3)CC2)c1.O=C=O
InChIInChI=1S/C21H23ClN2O2.CO2/c1-15-6-10-23-17(13-15)14-19(25)24-11-8-21(9-12-24)7-5-16-3-2-4-18(22)20(16)26-21;2-1-3/h2-4,6,10,13H,5,7-9,11-12,14H2,1H3;
InChIKeyIELNDLIQCQTUGP-UHFFFAOYSA-N
MW414.89 g/mol
LogP3.39
Rot. Bonds2

About carbon dioxide;1-(8-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-2-(4-methyl-2-pyridinyl)ethanone

carbon dioxide;1-(8-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-2-(4-methyl-2-pyridinyl)ethanone (PubChem CID 158675437) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is carbon dioxide;1-(8-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-2-(4-methyl-2-pyridinyl)ethanone.

Molecular Properties

Compound Namecarbon dioxide;1-(8-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-2-(4-methyl-2-pyridinyl)ethanone
PubChem CID158675437
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Namecarbon dioxide;1-(8-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-2-(4-methyl-2-pyridinyl)ethanone
SMILESCc1ccnc(CC(=O)N2CCC3(CCc4cccc(Cl)c4O3)CC2)c1.O=C=O
InChIInChI=1S/C21H23ClN2O2.CO2/c1-15-6-10-23-17(13-15)14-19(25)24-11-8-21(9-12-24)7-5-16-3-2-4-18(22)20(16)26-21;2-1-3/h2-4,6,10,13H,5,7-9,11-12,14H2,1H3;
InChIKeyIELNDLIQCQTUGP-UHFFFAOYSA-N
XLogP3.39
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(8-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-2-pyridin-2-ylethanone
CID 58041425
2-[2-(8-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-oxoethyl]-N-methylpyridine-4-carboxamide
CID 58041415
carbon dioxide;1-(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-2-(6-methyl-2-pyridinyl)ethanone
CID 160756879
8-chloro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
CID 46917734
1'-[2-(2-chlorophenyl)acetyl]-8-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 95852975
1'-[2-(2-chloro-6-fluorophenyl)acetyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
CID 23654792
1-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylethanone
CID 51134010
2-(4-ethoxyphenyl)-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylethanone
CID 90565660
1-(4-methoxy-4-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone
CID 154783927
2-(furan-3-yl)-1-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]ethanone
CID 136539065
2-(2-chlorophenyl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727404
8-chloro-N-[4-(methylcarbamoyl)-2-pyridinyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 46927020

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-(8-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-2-(4-methyl-2-pyridinyl)ethanone?
The IUPAC name of carbon dioxide;1-(8-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-2-(4-methyl-2-pyridinyl)ethanone (CID 158675437) is carbon dioxide;1-(8-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-2-(4-methyl-2-pyridinyl)ethanone.
What is the SMILES notation for carbon dioxide;1-(8-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-2-(4-methyl-2-pyridinyl)ethanone?
The canonical SMILES for carbon dioxide;1-(8-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-2-(4-methyl-2-pyridinyl)ethanone is Cc1ccnc(CC(=O)N2CCC3(CCc4cccc(Cl)c4O3)CC2)c1.O=C=O.
What is the InChIKey of carbon dioxide;1-(8-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-2-(4-methyl-2-pyridinyl)ethanone?
The InChIKey is IELNDLIQCQTUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2.CO2/c1-15-6-10-23-17(13-15)14-19(25)24-11-8-21(9-12-24)7-5-16-3-2-4-18(22)20(16)26-21;2-1-3/h2-4,6,10,13H,5,7-9,11-12,14H2,1H3;.
What are the key properties of carbon dioxide;1-(8-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-2-(4-methyl-2-pyridinyl)ethanone?
carbon dioxide;1-(8-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-2-(4-methyl-2-pyridinyl)ethanone has a molecular weight of 414.89 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;1-(8-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-2-(4-methyl-2-pyridinyl)ethanone is sourced from PubChem (CID 158675437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).