[(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

C24H31N3O4 — CID 110142587

IUPAC[(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
SMILESCCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)c4ccn[nH]4)CC3)CO[C@H]21
InChIInChI=1S/C24H31N3O4/c1-4-29-19-7-5-6-16-20-17(23(2,3)31-21(16)19)14-24(15-30-20)9-12-27(13-10-24)22(28)18-8-11-25-26-18/h5-8,11,17,20H,4,9-10,12-15H2,1-3H3,(H,25,26)/t17-,20+/m0/s1
InChIKeyMTJPETRFWBVEKY-FXAWDEMLSA-N
MW425.53 g/mol
LogP3.98
Rot. Bonds3

About [(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

[(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 (PubChem CID 110142587) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID110142587
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name[(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
SMILESCCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)c4ccn[nH]4)CC3)CO[C@H]21
InChIInChI=1S/C24H31N3O4/c1-4-29-19-7-5-6-16-20-17(23(2,3)31-21(16)19)14-24(15-30-20)9-12-27(13-10-24)22(28)18-8-11-25-26-18/h5-8,11,17,20H,4,9-10,12-15H2,1-3H3,(H,25,26)/t17-,20+/m0/s1
InChIKeyMTJPETRFWBVEKY-FXAWDEMLSA-N
XLogP3.98
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)c4ccn[nH]4)CC3)CO[C@H]21.
What is the InChIKey of [(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?
The InChIKey is MTJPETRFWBVEKY-FXAWDEMLSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-4-29-19-7-5-6-16-20-17(23(2,3)31-21(16)19)14-24(15-30-20)9-12-27(13-10-24)22(28)18-8-11-25-26-18/h5-8,11,17,20H,4,9-10,12-15H2,1-3H3,(H,25,26)/t17-,20+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 425.53 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 110142587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).