2-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]pyridine-4-carbonitrile

C23H26N4O2 — CID 118562353

IUPAC2-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]pyridine-4-carbonitrile
SMILESCC1OC2(CCN(CCc3cc(C#N)ccn3)CC2)CN(c2ccccc2)C1=O
InChIInChI=1S/C23H26N4O2/c1-18-22(28)27(21-5-3-2-4-6-21)17-23(29-18)9-13-26(14-10-23)12-8-20-15-19(16-24)7-11-25-20/h2-7,11,15,18H,8-10,12-14,17H2,1H3
InChIKeyBXWOOWCMMYOKME-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.78
Rot. Bonds4

About 2-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]pyridine-4-carbonitrile

2-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]pyridine-4-carbonitrile (PubChem CID 118562353) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]pyridine-4-carbonitrile
PubChem CID118562353
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name2-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]pyridine-4-carbonitrile
SMILESCC1OC2(CCN(CCc3cc(C#N)ccn3)CC2)CN(c2ccccc2)C1=O
InChIInChI=1S/C23H26N4O2/c1-18-22(28)27(21-5-3-2-4-6-21)17-23(29-18)9-13-26(14-10-23)12-8-20-15-19(16-24)7-11-25-20/h2-7,11,15,18H,8-10,12-14,17H2,1H3
InChIKeyBXWOOWCMMYOKME-UHFFFAOYSA-N
XLogP2.78
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[2-(4-amino-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562412
9-[2-[4-(fluoromethyl)-2-pyridinyl]ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 129026773
2-methyl-4-phenyl-9-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562605
3-[2-methyl-3-oxo-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]benzonitrile;hydrochloride
CID 126744903
9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride
CID 126744952
2-methyl-9-[2-(4-methylphenyl)ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155632216
9-[2-(3-fluorophenyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562440
2-methyl-4-phenyl-9-(2-pyridin-3-yloxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567665
2-methyl-9-[2-[3-(methylaminosulfanyl)phenyl]ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 144971251
methyl 4-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzoate;hydrochloride
CID 126744804
(2R)-9-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567602
4-(2-fluorophenyl)-9-[2-(6-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562563

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]pyridine-4-carbonitrile (CID 118562353) is 2-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]pyridine-4-carbonitrile is CC1OC2(CCN(CCc3cc(C#N)ccn3)CC2)CN(c2ccccc2)C1=O.
What is the InChIKey of 2-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]pyridine-4-carbonitrile?
The InChIKey is BXWOOWCMMYOKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-18-22(28)27(21-5-3-2-4-6-21)17-23(29-18)9-13-26(14-10-23)12-8-20-15-19(16-24)7-11-25-20/h2-7,11,15,18H,8-10,12-14,17H2,1H3.
What are the key properties of 2-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]pyridine-4-carbonitrile?
2-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]pyridine-4-carbonitrile has a molecular weight of 390.49 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]pyridine-4-carbonitrile is sourced from PubChem (CID 118562353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).