1-[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-3-pyrrolidin-1-ylpropan-1-one

C25H36N2O3 — CID 110142747

IUPAC1-[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-3-pyrrolidin-1-ylpropan-1-one
SMILESCC1(C)Oc2ccccc2[C@H]2OCC3(CCN(C(=O)CCN4CCCC4)CC3)C[C@@H]21
InChIInChI=1S/C25H36N2O3/c1-24(2)20-17-25(18-29-23(20)19-7-3-4-8-21(19)30-24)10-15-27(16-11-25)22(28)9-14-26-12-5-6-13-26/h3-4,7-8,20,23H,5-6,9-18H2,1-2H3/t20-,23+/m0/s1
InChIKeyMIQICECORASVHO-NZQKXSOJSA-N
MW412.57 g/mol
LogP4.03
Rot. Bonds3

About 1-[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-3-pyrrolidin-1-ylpropan-1-one

1-[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-3-pyrrolidin-1-ylpropan-1-one (PubChem CID 110142747) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 1-[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-3-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-3-pyrrolidin-1-ylpropan-1-one
PubChem CID110142747
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name1-[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-3-pyrrolidin-1-ylpropan-1-one
SMILESCC1(C)Oc2ccccc2[C@H]2OCC3(CCN(C(=O)CCN4CCCC4)CC3)C[C@@H]21
InChIInChI=1S/C25H36N2O3/c1-24(2)20-17-25(18-29-23(20)19-7-3-4-8-21(19)30-24)10-15-27(16-11-25)22(28)9-14-26-12-5-6-13-26/h3-4,7-8,20,23H,5-6,9-18H2,1-2H3/t20-,23+/m0/s1
InChIKeyMIQICECORASVHO-NZQKXSOJSA-N
XLogP4.03
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-3-pyrrolidin-1-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-3-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 1-[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-3-pyrrolidin-1-ylpropan-1-one (CID 110142747) is 1-[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-3-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 1-[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-3-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 1-[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-3-pyrrolidin-1-ylpropan-1-one is CC1(C)Oc2ccccc2[C@H]2OCC3(CCN(C(=O)CCN4CCCC4)CC3)C[C@@H]21.
What is the InChIKey of 1-[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-3-pyrrolidin-1-ylpropan-1-one?
The InChIKey is MIQICECORASVHO-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-24(2)20-17-25(18-29-23(20)19-7-3-4-8-21(19)30-24)10-15-27(16-11-25)22(28)9-14-26-12-5-6-13-26/h3-4,7-8,20,23H,5-6,9-18H2,1-2H3/t20-,23+/m0/s1.
What are the key properties of 1-[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-3-pyrrolidin-1-ylpropan-1-one?
1-[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-3-pyrrolidin-1-ylpropan-1-one has a molecular weight of 412.57 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-3-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 110142747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).