5-(1,3-dibenzylpyrrolidin-3-yl)-1-(oxan-2-yl)indazole

C30H33N3O — CID 66866271

IUPAC5-(1,3-dibenzylpyrrolidin-3-yl)-1-(oxan-2-yl)indazole
SMILESc1ccc(CN2CCC(Cc3ccccc3)(c3ccc4c(cnn4C4CCCCO4)c3)C2)cc1
InChIInChI=1S/C30H33N3O/c1-3-9-24(10-4-1)20-30(16-17-32(23-30)22-25-11-5-2-6-12-25)27-14-15-28-26(19-27)21-31-33(28)29-13-7-8-18-34-29/h1-6,9-12,14-15,19,21,29H,7-8,13,16-18,20,22-23H2
InChIKeyBCPFGJNATSUPPO-UHFFFAOYSA-N
MW451.61 g/mol
LogP6.12
Rot. Bonds6

About 5-(1,3-dibenzylpyrrolidin-3-yl)-1-(oxan-2-yl)indazole

5-(1,3-dibenzylpyrrolidin-3-yl)-1-(oxan-2-yl)indazole (PubChem CID 66866271) has the molecular formula C30H33N3O and a molecular weight of 451.61 g/mol. Its IUPAC name is 5-(1,3-dibenzylpyrrolidin-3-yl)-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name5-(1,3-dibenzylpyrrolidin-3-yl)-1-(oxan-2-yl)indazole
PubChem CID66866271
Molecular FormulaC30H33N3O
Molecular Weight451.61 g/mol
Exact Mass451.26
IUPAC Name5-(1,3-dibenzylpyrrolidin-3-yl)-1-(oxan-2-yl)indazole
SMILESc1ccc(CN2CCC(Cc3ccccc3)(c3ccc4c(cnn4C4CCCCO4)c3)C2)cc1
InChIInChI=1S/C30H33N3O/c1-3-9-24(10-4-1)20-30(16-17-32(23-30)22-25-11-5-2-6-12-25)27-14-15-28-26(19-27)21-31-33(28)29-13-7-8-18-34-29/h1-6,9-12,14-15,19,21,29H,7-8,13,16-18,20,22-23H2
InChIKeyBCPFGJNATSUPPO-UHFFFAOYSA-N
XLogP6.12
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzyl-1-(oxan-2-yl)indazole
CID 156734105
5-chloro-1-(oxan-2-yl)indazole
CID 138754771
1-[(2S)-oxan-2-yl]indazole
CID 124562379
1-(oxan-2-yl)-5-(oxetan-3-ylmethyl)indazole
CID 178036760
5-(3-oxabicyclo[4.1.0]heptan-1-yl)-1-(oxan-2-yl)indazole
CID 178036677
tert-butyl 5-(1,3-dibenzylpyrrolidin-3-yl)indole-1-carboxylate
CID 66866480
2-bromo-1-[1-(oxan-2-yl)indazol-5-yl]ethanone
CID 170560839
5-bromo-1-[(2S)-oxan-2-yl]pyrazolo[3,4-c]pyridine
CID 124518406
benzyl N-[3-hydroxy-3-[1-(oxan-2-yl)indazol-5-yl]propyl]carbamate
CID 175406283
1-(oxan-2-yl)indazole-5-carbonitrile
CID 58125480
1-benzyl-3-[6-methyl-1-(oxan-2-yl)indazol-5-yl]pyrrolidine-2,5-dione
CID 166916517
[1-(oxan-2-yl)indazol-6-yl]methanamine
CID 18616200

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dibenzylpyrrolidin-3-yl)-1-(oxan-2-yl)indazole?
The IUPAC name of 5-(1,3-dibenzylpyrrolidin-3-yl)-1-(oxan-2-yl)indazole (CID 66866271) is 5-(1,3-dibenzylpyrrolidin-3-yl)-1-(oxan-2-yl)indazole.
What is the SMILES notation for 5-(1,3-dibenzylpyrrolidin-3-yl)-1-(oxan-2-yl)indazole?
The canonical SMILES for 5-(1,3-dibenzylpyrrolidin-3-yl)-1-(oxan-2-yl)indazole is c1ccc(CN2CCC(Cc3ccccc3)(c3ccc4c(cnn4C4CCCCO4)c3)C2)cc1.
What is the InChIKey of 5-(1,3-dibenzylpyrrolidin-3-yl)-1-(oxan-2-yl)indazole?
The InChIKey is BCPFGJNATSUPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O/c1-3-9-24(10-4-1)20-30(16-17-32(23-30)22-25-11-5-2-6-12-25)27-14-15-28-26(19-27)21-31-33(28)29-13-7-8-18-34-29/h1-6,9-12,14-15,19,21,29H,7-8,13,16-18,20,22-23H2.
What are the key properties of 5-(1,3-dibenzylpyrrolidin-3-yl)-1-(oxan-2-yl)indazole?
5-(1,3-dibenzylpyrrolidin-3-yl)-1-(oxan-2-yl)indazole has a molecular weight of 451.61 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dibenzylpyrrolidin-3-yl)-1-(oxan-2-yl)indazole is sourced from PubChem (CID 66866271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).