(3aS,6aR)-5-[(1R,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C26H33N3O — CID 58394132

IUPAC(3aS,6aR)-5-[(1R,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESc1cc(O[C@@H]2c3ccccc3C[C@H]2N2C[C@H]3CNC[C@H]3C2)cc(N2CCCCC2)c1
InChIInChI=1S/C26H33N3O/c1-4-11-28(12-5-1)22-8-6-9-23(14-22)30-26-24-10-3-2-7-19(24)13-25(26)29-17-20-15-27-16-21(20)18-29/h2-3,6-10,14,20-21,25-27H,1,4-5,11-13,15-18H2/t20-,21+,25-,26-/m1/s1
InChIKeyRIYHZBKHROECJU-WSAILGMDSA-N
MW403.57 g/mol
LogP3.87
Rot. Bonds4

About (3aS,6aR)-5-[(1R,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3aS,6aR)-5-[(1R,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 58394132) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is (3aS,6aR)-5-[(1R,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-[(1R,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID58394132
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name(3aS,6aR)-5-[(1R,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESc1cc(O[C@@H]2c3ccccc3C[C@H]2N2C[C@H]3CNC[C@H]3C2)cc(N2CCCCC2)c1
InChIInChI=1S/C26H33N3O/c1-4-11-28(12-5-1)22-8-6-9-23(14-22)30-26-24-10-3-2-7-19(24)13-25(26)29-17-20-15-27-16-21(20)18-29/h2-3,6-10,14,20-21,25-27H,1,4-5,11-13,15-18H2/t20-,21+,25-,26-/m1/s1
InChIKeyRIYHZBKHROECJU-WSAILGMDSA-N
XLogP3.87
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-5-[(1R,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(1R,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-[(1R,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 58394132) is (3aS,6aR)-5-[(1R,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-[(1R,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-[(1R,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is c1cc(O[C@@H]2c3ccccc3C[C@H]2N2C[C@H]3CNC[C@H]3C2)cc(N2CCCCC2)c1.
What is the InChIKey of (3aS,6aR)-5-[(1R,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is RIYHZBKHROECJU-WSAILGMDSA-N. The full InChI is InChI=1S/C26H33N3O/c1-4-11-28(12-5-1)22-8-6-9-23(14-22)30-26-24-10-3-2-7-19(24)13-25(26)29-17-20-15-27-16-21(20)18-29/h2-3,6-10,14,20-21,25-27H,1,4-5,11-13,15-18H2/t20-,21+,25-,26-/m1/s1.
What are the key properties of (3aS,6aR)-5-[(1R,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-[(1R,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 403.57 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(1R,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 58394132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).