[(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

C28H35N3O3 — CID 110142883

About [(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

[(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 (PubChem CID 110142883) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 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]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 110142883
• Molecular Formula: C28H35N3O3
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.27
• IUPAC Name: [(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
• SMILES: CC1(C)Oc2ccccc2[C@H]2OCC3(CCN(C(=O)c4ccnc(N5CCCC5)c4)CC3)C[C@@H]21
• InChI: InChI=1S/C28H35N3O3/c1-27(2)22-18-28(19-33-25(22)21-7-3-4-8-23(21)34-27)10-15-31(16-11-28)26(32)20-9-12-29-24(17-20)30-13-5-6-14-30/h3-4,7-9,12,17,22,25H,5-6,10-11,13-16,18-19H2,1-2H3/t22-,25+/m0/s1
• InChIKey: RPNYXDJVJWWIRD-WIOPSUGQSA-N
• XLogP: 4.85
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone?

The IUPAC name of [(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) is [(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.

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]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone?

The canonical SMILES for [(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 is CC1(C)Oc2ccccc2[C@H]2OCC3(CCN(C(=O)c4ccnc(N5CCCC5)c4)CC3)C[C@@H]21.

What is the InChIKey of [(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?

The InChIKey is RPNYXDJVJWWIRD-WIOPSUGQSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-27(2)22-18-28(19-33-25(22)21-7-3-4-8-23(21)34-27)10-15-31(16-11-28)26(32)20-9-12-29-24(17-20)30-13-5-6-14-30/h3-4,7-9,12,17,22,25H,5-6,10-11,13-16,18-19H2,1-2H3/t22-,25+/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]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone?

[(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 has a molecular weight of 461.61 g/mol, XLogP of 4.85, 2 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]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone is sourced from PubChem (CID 110142883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).