3-[(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 110142707

IUPAC3-[(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)c4ccc[nH]c4=O)CC3)C[C@@H]21
InChIInChI=1S/C24H27ClN2O4/c1-23(2)18-13-24(14-30-20(18)17-12-15(25)5-6-19(17)31-23)7-10-27(11-8-24)22(29)16-4-3-9-26-21(16)28/h3-6,9,12,18,20H,7-8,10-11,13-14H2,1-2H3,(H,26,28)/t18-,20+/m0/s1
InChIKeyHQUFWZGJAJNERN-AZUAARDMSA-N
MW442.94 g/mol
LogP4.20
Rot. Bonds1

About 3-[(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

3-[(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 110142707) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is 3-[(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 Name3-[(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 CID110142707
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name3-[(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)c4ccc[nH]c4=O)CC3)C[C@@H]21
InChIInChI=1S/C24H27ClN2O4/c1-23(2)18-13-24(14-30-20(18)17-12-15(25)5-6-19(17)31-23)7-10-27(11-8-24)22(29)16-4-3-9-26-21(16)28/h3-6,9,12,18,20H,7-8,10-11,13-14H2,1-2H3,(H,26,28)/t18-,20+/m0/s1
InChIKeyHQUFWZGJAJNERN-AZUAARDMSA-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 3-[(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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Frequently Asked Questions

What is the IUPAC name of 3-[(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 3-[(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 110142707) is 3-[(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 3-[(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 3-[(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)c4ccc[nH]c4=O)CC3)C[C@@H]21.
What is the InChIKey of 3-[(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 HQUFWZGJAJNERN-AZUAARDMSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-23(2)18-13-24(14-30-20(18)17-12-15(25)5-6-19(17)31-23)7-10-27(11-8-24)22(29)16-4-3-9-26-21(16)28/h3-6,9,12,18,20H,7-8,10-11,13-14H2,1-2H3,(H,26,28)/t18-,20+/m0/s1.
What are the key properties of 3-[(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?
3-[(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 3-[(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 110142707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).