[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-methylpiperidin-4-yl)methanone

C25H35ClN2O3 — CID 110142755

IUPAC[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-methylpiperidin-4-yl)methanone
SMILESCN1CCC(C(=O)N2CCC3(CC2)CO[C@@H]2c4cc(Cl)ccc4OC(C)(C)[C@H]2C3)CC1
InChIInChI=1S/C25H35ClN2O3/c1-24(2)20-15-25(16-30-22(20)19-14-18(26)4-5-21(19)31-24)8-12-28(13-9-25)23(29)17-6-10-27(3)11-7-17/h4-5,14,17,20,22H,6-13,15-16H2,1-3H3/t20-,22+/m0/s1
InChIKeyZOLYDXHCMNZXJY-RBBKRZOGSA-N
MW447.02 g/mol
LogP4.54
Rot. Bonds1

About [(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-methylpiperidin-4-yl)methanone

[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-methylpiperidin-4-yl)methanone (PubChem CID 110142755) has the molecular formula C25H35ClN2O3 and a molecular weight of 447.02 g/mol. Its IUPAC name is [(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-methylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-methylpiperidin-4-yl)methanone
PubChem CID110142755
Molecular FormulaC25H35ClN2O3
Molecular Weight447.02 g/mol
Exact Mass446.23
IUPAC Name[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-methylpiperidin-4-yl)methanone
SMILESCN1CCC(C(=O)N2CCC3(CC2)CO[C@@H]2c4cc(Cl)ccc4OC(C)(C)[C@H]2C3)CC1
InChIInChI=1S/C25H35ClN2O3/c1-24(2)20-15-25(16-30-22(20)19-14-18(26)4-5-21(19)31-24)8-12-28(13-9-25)23(29)17-6-10-27(3)11-7-17/h4-5,14,17,20,22H,6-13,15-16H2,1-3H3/t20-,22+/m0/s1
InChIKeyZOLYDXHCMNZXJY-RBBKRZOGSA-N
XLogP4.54
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.02
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-methylpiperidin-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-methylpiperidin-4-yl)methanone?
The IUPAC name of [(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-methylpiperidin-4-yl)methanone (CID 110142755) is [(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-methylpiperidin-4-yl)methanone.
What is the SMILES notation for [(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-methylpiperidin-4-yl)methanone?
The canonical SMILES for [(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-methylpiperidin-4-yl)methanone is CN1CCC(C(=O)N2CCC3(CC2)CO[C@@H]2c4cc(Cl)ccc4OC(C)(C)[C@H]2C3)CC1.
What is the InChIKey of [(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-methylpiperidin-4-yl)methanone?
The InChIKey is ZOLYDXHCMNZXJY-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H35ClN2O3/c1-24(2)20-15-25(16-30-22(20)19-14-18(26)4-5-21(19)31-24)8-12-28(13-9-25)23(29)17-6-10-27(3)11-7-17/h4-5,14,17,20,22H,6-13,15-16H2,1-3H3/t20-,22+/m0/s1.
What are the key properties of [(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-methylpiperidin-4-yl)methanone?
[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-methylpiperidin-4-yl)methanone has a molecular weight of 447.02 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 110142755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).