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

C18H25N3O2 — CID 154564780

IUPAC2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile
SMILESCC(C)[C@H]1C[C@@H](O)CC2(CCN(c3cc(C#N)ccn3)CC2)O1
InChIInChI=1S/C18H25N3O2/c1-13(2)16-10-15(22)11-18(23-16)4-7-21(8-5-18)17-9-14(12-19)3-6-20-17/h3,6,9,13,15-16,22H,4-5,7-8,10-11H2,1-2H3/t15-,16-/m1/s1
InChIKeyCLHMZECZXOATJH-HZPDHXFCSA-N
MW315.42 g/mol
LogP2.49
Rot. Bonds2

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

2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile (PubChem CID 154564780) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile
PubChem CID154564780
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile
SMILESCC(C)[C@H]1C[C@@H](O)CC2(CCN(c3cc(C#N)ccn3)CC2)O1
InChIInChI=1S/C18H25N3O2/c1-13(2)16-10-15(22)11-18(23-16)4-7-21(8-5-18)17-9-14(12-19)3-6-20-17/h3,6,9,13,15-16,22H,4-5,7-8,10-11H2,1-2H3/t15-,16-/m1/s1
InChIKeyCLHMZECZXOATJH-HZPDHXFCSA-N
XLogP2.49
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile (CID 154564780) is 2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile is CC(C)[C@H]1C[C@@H](O)CC2(CCN(c3cc(C#N)ccn3)CC2)O1.
What is the InChIKey of 2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile?
The InChIKey is CLHMZECZXOATJH-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-13(2)16-10-15(22)11-18(23-16)4-7-21(8-5-18)17-9-14(12-19)3-6-20-17/h3,6,9,13,15-16,22H,4-5,7-8,10-11H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile?
2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile has a molecular weight of 315.42 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 154564780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).