N-[[2-[(2-cyanophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide

C21H28N4O2 — CID 133135634

IUPACN-[[2-[(2-cyanophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide
SMILESN#Cc1ccccc1CN1CC2(CCC(CNC(=O)N3CCCC3)CO2)C1
InChIInChI=1S/C21H28N4O2/c22-11-18-5-1-2-6-19(18)13-24-15-21(16-24)8-7-17(14-27-21)12-23-20(26)25-9-3-4-10-25/h1-2,5-6,17H,3-4,7-10,12-16H2,(H,23,26)
InChIKeyORKBCEXSRGKXSY-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.34
Rot. Bonds4

About N-[[2-[(2-cyanophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide

N-[[2-[(2-cyanophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide (PubChem CID 133135634) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[[2-[(2-cyanophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[[2-[(2-cyanophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide
PubChem CID133135634
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[[2-[(2-cyanophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide
SMILESN#Cc1ccccc1CN1CC2(CCC(CNC(=O)N3CCCC3)CO2)C1
InChIInChI=1S/C21H28N4O2/c22-11-18-5-1-2-6-19(18)13-24-15-21(16-24)8-7-17(14-27-21)12-23-20(26)25-9-3-4-10-25/h1-2,5-6,17H,3-4,7-10,12-16H2,(H,23,26)
InChIKeyORKBCEXSRGKXSY-UHFFFAOYSA-N
XLogP2.34
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-cyanophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[[2-[(2-cyanophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide (CID 133135634) is N-[[2-[(2-cyanophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[[2-[(2-cyanophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[[2-[(2-cyanophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide is N#Cc1ccccc1CN1CC2(CCC(CNC(=O)N3CCCC3)CO2)C1.
What is the InChIKey of N-[[2-[(2-cyanophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is ORKBCEXSRGKXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c22-11-18-5-1-2-6-19(18)13-24-15-21(16-24)8-7-17(14-27-21)12-23-20(26)25-9-3-4-10-25/h1-2,5-6,17H,3-4,7-10,12-16H2,(H,23,26).
What are the key properties of N-[[2-[(2-cyanophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide?
N-[[2-[(2-cyanophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-cyanophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 133135634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).