[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-propylpyrazol-3-yl)methanone

C25H33N3O3 — CID 110142782

IUPAC[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-propylpyrazol-3-yl)methanone
SMILESCCCn1ccc(C(=O)N2CCC3(CC2)CO[C@@H]2c4ccccc4OC(C)(C)[C@H]2C3)n1
InChIInChI=1S/C25H33N3O3/c1-4-12-28-13-9-20(26-28)23(29)27-14-10-25(11-15-27)16-19-22(30-17-25)18-7-5-6-8-21(18)31-24(19,2)3/h5-9,13,19,22H,4,10-12,14-17H2,1-3H3/t19-,22+/m0/s1
InChIKeyIZTMBWZCKLHEAY-SIKLNZKXSA-N
MW423.56 g/mol
LogP4.46
Rot. Bonds3

About [(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-propylpyrazol-3-yl)methanone

[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-propylpyrazol-3-yl)methanone (PubChem CID 110142782) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is [(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-propylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-propylpyrazol-3-yl)methanone
PubChem CID110142782
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-propylpyrazol-3-yl)methanone
SMILESCCCn1ccc(C(=O)N2CCC3(CC2)CO[C@@H]2c4ccccc4OC(C)(C)[C@H]2C3)n1
InChIInChI=1S/C25H33N3O3/c1-4-12-28-13-9-20(26-28)23(29)27-14-10-25(11-15-27)16-19-22(30-17-25)18-7-5-6-8-21(18)31-24(19,2)3/h5-9,13,19,22H,4,10-12,14-17H2,1-3H3/t19-,22+/m0/s1
InChIKeyIZTMBWZCKLHEAY-SIKLNZKXSA-N
XLogP4.46
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-propylpyrazol-3-yl)methanone with MolForge

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Related Compounds

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
[(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]-pyridin-2-ylmethanone
CID 110142618
3-[(4aR,5S,10bR)-1'-(5-tert-butyl-1H-pyrazole-3-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid
CID 110161119
[(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-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110142714
[(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
[(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
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
(4-phenylpiperazin-1-yl)-(1-propylpyrazol-3-yl)methanone
CID 35325179
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
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 [(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-propylpyrazol-3-yl)methanone?
The IUPAC name of [(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) is [(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-propylpyrazol-3-yl)methanone.
What is the SMILES notation for [(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-propylpyrazol-3-yl)methanone?
The canonical SMILES for [(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-propylpyrazol-3-yl)methanone is CCCn1ccc(C(=O)N2CCC3(CC2)CO[C@@H]2c4ccccc4OC(C)(C)[C@H]2C3)n1.
What is the InChIKey of [(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-propylpyrazol-3-yl)methanone?
The InChIKey is IZTMBWZCKLHEAY-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-4-12-28-13-9-20(26-28)23(29)27-14-10-25(11-15-27)16-19-22(30-17-25)18-7-5-6-8-21(18)31-24(19,2)3/h5-9,13,19,22H,4,10-12,14-17H2,1-3H3/t19-,22+/m0/s1.
What are the key properties of [(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-propylpyrazol-3-yl)methanone?
[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-propylpyrazol-3-yl)methanone has a molecular weight of 423.56 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-propylpyrazol-3-yl)methanone is sourced from PubChem (CID 110142782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).