(3aS,7S,7aS)-3a-methyl-1,3-diphenyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-5,6,7,7a-tetrahydro-4H-indazole

C29H39N3O — CID 72722570

IUPAC(3aS,7S,7aS)-3a-methyl-1,3-diphenyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-5,6,7,7a-tetrahydro-4H-indazole
SMILESCC1(C)CCCC(C)(C)N1O[C@H]1CCC[C@]2(C)C(c3ccccc3)=NN(c3ccccc3)[C@H]12
InChIInChI=1S/C29H39N3O/c1-27(2)19-13-20-28(3,4)32(27)33-24-18-12-21-29(5)25(22-14-8-6-9-15-22)30-31(26(24)29)23-16-10-7-11-17-23/h6-11,14-17,24,26H,12-13,18-21H2,1-5H3/t24-,26+,29+/m0/s1
InChIKeyYZEKOFWKGIZGFK-IHTKTJBKSA-N
MW445.65 g/mol
LogP6.81
Rot. Bonds4

About (3aS,7S,7aS)-3a-methyl-1,3-diphenyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-5,6,7,7a-tetrahydro-4H-indazole

(3aS,7S,7aS)-3a-methyl-1,3-diphenyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-5,6,7,7a-tetrahydro-4H-indazole (PubChem CID 72722570) has the molecular formula C29H39N3O and a molecular weight of 445.65 g/mol. Its IUPAC name is (3aS,7S,7aS)-3a-methyl-1,3-diphenyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-5,6,7,7a-tetrahydro-4H-indazole.

Molecular Properties

Compound Name(3aS,7S,7aS)-3a-methyl-1,3-diphenyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-5,6,7,7a-tetrahydro-4H-indazole
PubChem CID72722570
Molecular FormulaC29H39N3O
Molecular Weight445.65 g/mol
Exact Mass445.31
IUPAC Name(3aS,7S,7aS)-3a-methyl-1,3-diphenyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-5,6,7,7a-tetrahydro-4H-indazole
SMILESCC1(C)CCCC(C)(C)N1O[C@H]1CCC[C@]2(C)C(c3ccccc3)=NN(c3ccccc3)[C@H]12
InChIInChI=1S/C29H39N3O/c1-27(2)19-13-20-28(3,4)32(27)33-24-18-12-21-29(5)25(22-14-8-6-9-15-22)30-31(26(24)29)23-16-10-7-11-17-23/h6-11,14-17,24,26H,12-13,18-21H2,1-5H3/t24-,26+,29+/m0/s1
InChIKeyYZEKOFWKGIZGFK-IHTKTJBKSA-N
XLogP6.81
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aS)-3a-methyl-1,3-diphenyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-5,6,7,7a-tetrahydro-4H-indazole?
The IUPAC name of (3aS,7S,7aS)-3a-methyl-1,3-diphenyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-5,6,7,7a-tetrahydro-4H-indazole (CID 72722570) is (3aS,7S,7aS)-3a-methyl-1,3-diphenyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-5,6,7,7a-tetrahydro-4H-indazole.
What is the SMILES notation for (3aS,7S,7aS)-3a-methyl-1,3-diphenyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-5,6,7,7a-tetrahydro-4H-indazole?
The canonical SMILES for (3aS,7S,7aS)-3a-methyl-1,3-diphenyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-5,6,7,7a-tetrahydro-4H-indazole is CC1(C)CCCC(C)(C)N1O[C@H]1CCC[C@]2(C)C(c3ccccc3)=NN(c3ccccc3)[C@H]12.
What is the InChIKey of (3aS,7S,7aS)-3a-methyl-1,3-diphenyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-5,6,7,7a-tetrahydro-4H-indazole?
The InChIKey is YZEKOFWKGIZGFK-IHTKTJBKSA-N. The full InChI is InChI=1S/C29H39N3O/c1-27(2)19-13-20-28(3,4)32(27)33-24-18-12-21-29(5)25(22-14-8-6-9-15-22)30-31(26(24)29)23-16-10-7-11-17-23/h6-11,14-17,24,26H,12-13,18-21H2,1-5H3/t24-,26+,29+/m0/s1.
What are the key properties of (3aS,7S,7aS)-3a-methyl-1,3-diphenyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-5,6,7,7a-tetrahydro-4H-indazole?
(3aS,7S,7aS)-3a-methyl-1,3-diphenyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-5,6,7,7a-tetrahydro-4H-indazole has a molecular weight of 445.65 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aS)-3a-methyl-1,3-diphenyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-5,6,7,7a-tetrahydro-4H-indazole is sourced from PubChem (CID 72722570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).