1-[4-[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-carbonyl]piperidin-1-yl]ethanone

C25H34N2O4 — CID 110144149

IUPAC1-[4-[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCC3(CC2)Oc2cc(C)ccc2[C@H]2OCCC[C@@H]23)CC1
InChIInChI=1S/C25H34N2O4/c1-17-5-6-20-22(16-17)31-25(21-4-3-15-30-23(20)21)9-13-27(14-10-25)24(29)19-7-11-26(12-8-19)18(2)28/h5-6,16,19,21,23H,3-4,7-15H2,1-2H3/t21-,23+/m0/s1
InChIKeyASWLCVKFIKQEBW-JTHBVZDNSA-N
MW426.56 g/mol
LogP3.47
Rot. Bonds1

About 1-[4-[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-carbonyl]piperidin-1-yl]ethanone

1-[4-[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-carbonyl]piperidin-1-yl]ethanone (PubChem CID 110144149) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-[4-[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-carbonyl]piperidin-1-yl]ethanone
PubChem CID110144149
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name1-[4-[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCC3(CC2)Oc2cc(C)ccc2[C@H]2OCCC[C@@H]23)CC1
InChIInChI=1S/C25H34N2O4/c1-17-5-6-20-22(16-17)31-25(21-4-3-15-30-23(20)21)9-13-27(14-10-25)24(29)19-7-11-26(12-8-19)18(2)28/h5-6,16,19,21,23H,3-4,7-15H2,1-2H3/t21-,23+/m0/s1
InChIKeyASWLCVKFIKQEBW-JTHBVZDNSA-N
XLogP3.47
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-carbonyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-carbonyl]piperidin-1-yl]ethanone (CID 110144149) is 1-[4-[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CCC3(CC2)Oc2cc(C)ccc2[C@H]2OCCC[C@@H]23)CC1.
What is the InChIKey of 1-[4-[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is ASWLCVKFIKQEBW-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-17-5-6-20-22(16-17)31-25(21-4-3-15-30-23(20)21)9-13-27(14-10-25)24(29)19-7-11-26(12-8-19)18(2)28/h5-6,16,19,21,23H,3-4,7-15H2,1-2H3/t21-,23+/m0/s1.
What are the key properties of 1-[4-[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-carbonyl]piperidin-1-yl]ethanone?
1-[4-[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 426.56 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 110144149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).