1-[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-pyridin-3-yloxyethanone

C26H32N2O5 — CID 155901953

IUPAC1-[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-pyridin-3-yloxyethanone
SMILESCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)COc4cccnc4)CC3)CO[C@H]21
InChIInChI=1S/C26H32N2O5/c1-25(2)20-14-26(17-32-23(20)19-7-4-8-21(30-3)24(19)33-25)9-12-28(13-10-26)22(29)16-31-18-6-5-11-27-15-18/h4-8,11,15,20,23H,9-10,12-14,16-17H2,1-3H3/t20-,23+/m0/s1
InChIKeyONPIQTXZNMQGGK-NZQKXSOJSA-N
MW452.55 g/mol
LogP4.03
Rot. Bonds4

About 1-[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-pyridin-3-yloxyethanone

1-[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-pyridin-3-yloxyethanone (PubChem CID 155901953) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is 1-[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-pyridin-3-yloxyethanone.

Molecular Properties

Compound Name1-[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-pyridin-3-yloxyethanone
PubChem CID155901953
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name1-[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-pyridin-3-yloxyethanone
SMILESCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)COc4cccnc4)CC3)CO[C@H]21
InChIInChI=1S/C26H32N2O5/c1-25(2)20-14-26(17-32-23(20)19-7-4-8-21(30-3)24(19)33-25)9-12-28(13-10-26)22(29)16-31-18-6-5-11-27-15-18/h4-8,11,15,20,23H,9-10,12-14,16-17H2,1-3H3/t20-,23+/m0/s1
InChIKeyONPIQTXZNMQGGK-NZQKXSOJSA-N
XLogP4.03
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-pyridin-3-yloxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-pyridin-3-yloxyethanone?
The IUPAC name of 1-[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-pyridin-3-yloxyethanone (CID 155901953) is 1-[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-pyridin-3-yloxyethanone.
What is the SMILES notation for 1-[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-pyridin-3-yloxyethanone?
The canonical SMILES for 1-[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-pyridin-3-yloxyethanone is COc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)COc4cccnc4)CC3)CO[C@H]21.
What is the InChIKey of 1-[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-pyridin-3-yloxyethanone?
The InChIKey is ONPIQTXZNMQGGK-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-25(2)20-14-26(17-32-23(20)19-7-4-8-21(30-3)24(19)33-25)9-12-28(13-10-26)22(29)16-31-18-6-5-11-27-15-18/h4-8,11,15,20,23H,9-10,12-14,16-17H2,1-3H3/t20-,23+/m0/s1.
What are the key properties of 1-[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-pyridin-3-yloxyethanone?
1-[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-pyridin-3-yloxyethanone has a molecular weight of 452.55 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-pyridin-3-yloxyethanone is sourced from PubChem (CID 155901953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).