2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile

C21H23N3O2 — CID 154570300

IUPAC2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCC3(CC2)C[C@@H](O)C[C@H](c2ccccc2)O3)c1
InChIInChI=1S/C21H23N3O2/c22-15-16-6-9-23-20(12-16)24-10-7-21(8-11-24)14-18(25)13-19(26-21)17-4-2-1-3-5-17/h1-6,9,12,18-19,25H,7-8,10-11,13-14H2/t18-,19+/m0/s1
InChIKeyDRFPSHZKMDPIHV-RBUKOAKNSA-N
MW349.43 g/mol
LogP3.20
Rot. Bonds2

About 2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile

2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile (PubChem CID 154570300) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile
PubChem CID154570300
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCC3(CC2)C[C@@H](O)C[C@H](c2ccccc2)O3)c1
InChIInChI=1S/C21H23N3O2/c22-15-16-6-9-23-20(12-16)24-10-7-21(8-11-24)14-18(25)13-19(26-21)17-4-2-1-3-5-17/h1-6,9,12,18-19,25H,7-8,10-11,13-14H2/t18-,19+/m0/s1
InChIKeyDRFPSHZKMDPIHV-RBUKOAKNSA-N
XLogP3.20
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile (CID 154570300) is 2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2CCC3(CC2)C[C@@H](O)C[C@H](c2ccccc2)O3)c1.
What is the InChIKey of 2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile?
The InChIKey is DRFPSHZKMDPIHV-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H23N3O2/c22-15-16-6-9-23-20(12-16)24-10-7-21(8-11-24)14-18(25)13-19(26-21)17-4-2-1-3-5-17/h1-6,9,12,18-19,25H,7-8,10-11,13-14H2/t18-,19+/m0/s1.
What are the key properties of 2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile?
2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile has a molecular weight of 349.43 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 154570300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).