6-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one

C24H27ClN2O4 — CID 110142702

IUPAC6-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one
SMILESCC1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(C(=O)c4cccc(=O)[nH]4)CC3)C[C@@H]21
InChIInChI=1S/C24H27ClN2O4/c1-23(2)17-13-24(14-30-21(17)16-12-15(25)6-7-19(16)31-23)8-10-27(11-9-24)22(29)18-4-3-5-20(28)26-18/h3-7,12,17,21H,8-11,13-14H2,1-2H3,(H,26,28)/t17-,21+/m0/s1
InChIKeyROQMOWZLTIEDFT-LAUBAEHRSA-N
MW442.94 g/mol
LogP4.20
Rot. Bonds1

About 6-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one

6-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one (PubChem CID 110142702) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is 6-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one
PubChem CID110142702
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name6-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one
SMILESCC1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(C(=O)c4cccc(=O)[nH]4)CC3)C[C@@H]21
InChIInChI=1S/C24H27ClN2O4/c1-23(2)17-13-24(14-30-21(17)16-12-15(25)6-7-19(16)31-23)8-10-27(11-9-24)22(29)18-4-3-5-20(28)26-18/h3-7,12,17,21H,8-11,13-14H2,1-2H3,(H,26,28)/t17-,21+/m0/s1
InChIKeyROQMOWZLTIEDFT-LAUBAEHRSA-N
XLogP4.20
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one with MolForge

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Related Compounds

[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 110142740
1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone
CID 155921747
[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1,3-thiazol-5-yl)methanone
CID 110142671
[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 110142770
1-[2-[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 110142787
1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-phenoxyethanone
CID 110142766
[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 110142883
[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1H-imidazol-5-yl)methanone
CID 110142590
(4aS,10bS)-8-chloro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
CID 154975883
[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-propylpyrazol-3-yl)methanone
CID 110142782
[(4aS,10bS)-7-ethoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone
CID 110142587
1-[(4aS,10bS)-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(benzimidazol-1-yl)ethanone
CID 110142828

Frequently Asked Questions

What is the IUPAC name of 6-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 6-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one (CID 110142702) is 6-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 6-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 6-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one is CC1(C)Oc2ccc(Cl)cc2[C@H]2OCC3(CCN(C(=O)c4cccc(=O)[nH]4)CC3)C[C@@H]21.
What is the InChIKey of 6-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one?
The InChIKey is ROQMOWZLTIEDFT-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-23(2)17-13-24(14-30-21(17)16-12-15(25)6-7-19(16)31-23)8-10-27(11-9-24)22(29)18-4-3-5-20(28)26-18/h3-7,12,17,21H,8-11,13-14H2,1-2H3,(H,26,28)/t17-,21+/m0/s1.
What are the key properties of 6-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one?
6-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one has a molecular weight of 442.94 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 110142702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).