cyclopropyl 4-[3-[[4-(cyano-cyclopentyl-phenylmethyl)piperidin-1-yl]methyl]azetidin-1-yl]benzoate

C32H39N3O2 — CID 166724502

IUPACcyclopropyl 4-[3-[[4-(cyano-cyclopentyl-phenylmethyl)piperidin-1-yl]methyl]azetidin-1-yl]benzoate
SMILESN#CC(c1ccccc1)(C1CCCC1)C1CCN(CC2CN(c3ccc(C(=O)OC4CC4)cc3)C2)CC1
InChIInChI=1S/C32H39N3O2/c33-23-32(27-8-4-5-9-27,26-6-2-1-3-7-26)28-16-18-34(19-17-28)20-24-21-35(22-24)29-12-10-25(11-13-29)31(36)37-30-14-15-30/h1-3,6-7,10-13,24,27-28,30H,4-5,8-9,14-22H2
InChIKeyGKNNRXLVXQIFES-UHFFFAOYSA-N
MW497.68 g/mol
LogP5.81
Rot. Bonds8

About cyclopropyl 4-[3-[[4-(cyano-cyclopentyl-phenylmethyl)piperidin-1-yl]methyl]azetidin-1-yl]benzoate

cyclopropyl 4-[3-[[4-(cyano-cyclopentyl-phenylmethyl)piperidin-1-yl]methyl]azetidin-1-yl]benzoate (PubChem CID 166724502) has the molecular formula C32H39N3O2 and a molecular weight of 497.68 g/mol. Its IUPAC name is cyclopropyl 4-[3-[[4-(cyano-cyclopentyl-phenylmethyl)piperidin-1-yl]methyl]azetidin-1-yl]benzoate.

Molecular Properties

Compound Namecyclopropyl 4-[3-[[4-(cyano-cyclopentyl-phenylmethyl)piperidin-1-yl]methyl]azetidin-1-yl]benzoate
PubChem CID166724502
Molecular FormulaC32H39N3O2
Molecular Weight497.68 g/mol
Exact Mass497.30
IUPAC Namecyclopropyl 4-[3-[[4-(cyano-cyclopentyl-phenylmethyl)piperidin-1-yl]methyl]azetidin-1-yl]benzoate
SMILESN#CC(c1ccccc1)(C1CCCC1)C1CCN(CC2CN(c3ccc(C(=O)OC4CC4)cc3)C2)CC1
InChIInChI=1S/C32H39N3O2/c33-23-32(27-8-4-5-9-27,26-6-2-1-3-7-26)28-16-18-34(19-17-28)20-24-21-35(22-24)29-12-10-25(11-13-29)31(36)37-30-14-15-30/h1-3,6-7,10-13,24,27-28,30H,4-5,8-9,14-22H2
InChIKeyGKNNRXLVXQIFES-UHFFFAOYSA-N
XLogP5.81
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl 4-[3-[[4-(cyano-cyclopentyl-phenylmethyl)piperidin-1-yl]methyl]azetidin-1-yl]benzoate?
The IUPAC name of cyclopropyl 4-[3-[[4-(cyano-cyclopentyl-phenylmethyl)piperidin-1-yl]methyl]azetidin-1-yl]benzoate (CID 166724502) is cyclopropyl 4-[3-[[4-(cyano-cyclopentyl-phenylmethyl)piperidin-1-yl]methyl]azetidin-1-yl]benzoate.
What is the SMILES notation for cyclopropyl 4-[3-[[4-(cyano-cyclopentyl-phenylmethyl)piperidin-1-yl]methyl]azetidin-1-yl]benzoate?
The canonical SMILES for cyclopropyl 4-[3-[[4-(cyano-cyclopentyl-phenylmethyl)piperidin-1-yl]methyl]azetidin-1-yl]benzoate is N#CC(c1ccccc1)(C1CCCC1)C1CCN(CC2CN(c3ccc(C(=O)OC4CC4)cc3)C2)CC1.
What is the InChIKey of cyclopropyl 4-[3-[[4-(cyano-cyclopentyl-phenylmethyl)piperidin-1-yl]methyl]azetidin-1-yl]benzoate?
The InChIKey is GKNNRXLVXQIFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O2/c33-23-32(27-8-4-5-9-27,26-6-2-1-3-7-26)28-16-18-34(19-17-28)20-24-21-35(22-24)29-12-10-25(11-13-29)31(36)37-30-14-15-30/h1-3,6-7,10-13,24,27-28,30H,4-5,8-9,14-22H2.
What are the key properties of cyclopropyl 4-[3-[[4-(cyano-cyclopentyl-phenylmethyl)piperidin-1-yl]methyl]azetidin-1-yl]benzoate?
cyclopropyl 4-[3-[[4-(cyano-cyclopentyl-phenylmethyl)piperidin-1-yl]methyl]azetidin-1-yl]benzoate has a molecular weight of 497.68 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 4-[3-[[4-(cyano-cyclopentyl-phenylmethyl)piperidin-1-yl]methyl]azetidin-1-yl]benzoate is sourced from PubChem (CID 166724502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).