(3aS,6S,6aS)-3a-methyl-1,3-diphenyl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-4,5,6,6a-tetrahydrocyclopenta[c]pyrazole

C28H37N3O — CID 72722569

IUPAC(3aS,6S,6aS)-3a-methyl-1,3-diphenyl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-4,5,6,6a-tetrahydrocyclopenta[c]pyrazole
SMILESCC1(C)CCCC(C)(C)N1O[C@H]1CC[C@]2(C)C(c3ccccc3)=NN(c3ccccc3)[C@H]12
InChIInChI=1S/C28H37N3O/c1-26(2)18-12-19-27(3,4)31(26)32-23-17-20-28(5)24(21-13-8-6-9-14-21)29-30(25(23)28)22-15-10-7-11-16-22/h6-11,13-16,23,25H,12,17-20H2,1-5H3/t23-,25+,28+/m0/s1
InChIKeyFCFRUZJGLFIVGO-KSCKTEMCSA-N
MW431.62 g/mol
LogP6.42
Rot. Bonds4

About (3aS,6S,6aS)-3a-methyl-1,3-diphenyl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-4,5,6,6a-tetrahydrocyclopenta[c]pyrazole

(3aS,6S,6aS)-3a-methyl-1,3-diphenyl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-4,5,6,6a-tetrahydrocyclopenta[c]pyrazole (PubChem CID 72722569) has the molecular formula C28H37N3O and a molecular weight of 431.62 g/mol. Its IUPAC name is (3aS,6S,6aS)-3a-methyl-1,3-diphenyl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-4,5,6,6a-tetrahydrocyclopenta[c]pyrazole.

Molecular Properties

Compound Name(3aS,6S,6aS)-3a-methyl-1,3-diphenyl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-4,5,6,6a-tetrahydrocyclopenta[c]pyrazole
PubChem CID72722569
Molecular FormulaC28H37N3O
Molecular Weight431.62 g/mol
Exact Mass431.29
IUPAC Name(3aS,6S,6aS)-3a-methyl-1,3-diphenyl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-4,5,6,6a-tetrahydrocyclopenta[c]pyrazole
SMILESCC1(C)CCCC(C)(C)N1O[C@H]1CC[C@]2(C)C(c3ccccc3)=NN(c3ccccc3)[C@H]12
InChIInChI=1S/C28H37N3O/c1-26(2)18-12-19-27(3,4)31(26)32-23-17-20-28(5)24(21-13-8-6-9-14-21)29-30(25(23)28)22-15-10-7-11-16-22/h6-11,13-16,23,25H,12,17-20H2,1-5H3/t23-,25+,28+/m0/s1
InChIKeyFCFRUZJGLFIVGO-KSCKTEMCSA-N
XLogP6.42
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS)-3a-methyl-1,3-diphenyl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-4,5,6,6a-tetrahydrocyclopenta[c]pyrazole?
The IUPAC name of (3aS,6S,6aS)-3a-methyl-1,3-diphenyl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-4,5,6,6a-tetrahydrocyclopenta[c]pyrazole (CID 72722569) is (3aS,6S,6aS)-3a-methyl-1,3-diphenyl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-4,5,6,6a-tetrahydrocyclopenta[c]pyrazole.
What is the SMILES notation for (3aS,6S,6aS)-3a-methyl-1,3-diphenyl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-4,5,6,6a-tetrahydrocyclopenta[c]pyrazole?
The canonical SMILES for (3aS,6S,6aS)-3a-methyl-1,3-diphenyl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-4,5,6,6a-tetrahydrocyclopenta[c]pyrazole is CC1(C)CCCC(C)(C)N1O[C@H]1CC[C@]2(C)C(c3ccccc3)=NN(c3ccccc3)[C@H]12.
What is the InChIKey of (3aS,6S,6aS)-3a-methyl-1,3-diphenyl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-4,5,6,6a-tetrahydrocyclopenta[c]pyrazole?
The InChIKey is FCFRUZJGLFIVGO-KSCKTEMCSA-N. The full InChI is InChI=1S/C28H37N3O/c1-26(2)18-12-19-27(3,4)31(26)32-23-17-20-28(5)24(21-13-8-6-9-14-21)29-30(25(23)28)22-15-10-7-11-16-22/h6-11,13-16,23,25H,12,17-20H2,1-5H3/t23-,25+,28+/m0/s1.
What are the key properties of (3aS,6S,6aS)-3a-methyl-1,3-diphenyl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-4,5,6,6a-tetrahydrocyclopenta[c]pyrazole?
(3aS,6S,6aS)-3a-methyl-1,3-diphenyl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-4,5,6,6a-tetrahydrocyclopenta[c]pyrazole has a molecular weight of 431.62 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS)-3a-methyl-1,3-diphenyl-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-4,5,6,6a-tetrahydrocyclopenta[c]pyrazole is sourced from PubChem (CID 72722569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).