4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile

C19H25N3O2 — CID 118744582

IUPAC4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile
SMILESN#Cc1ccc(N2CCC3(CC2)CC(N2CCOCC2)CO3)cc1
InChIInChI=1S/C19H25N3O2/c20-14-16-1-3-17(4-2-16)21-7-5-19(6-8-21)13-18(15-24-19)22-9-11-23-12-10-22/h1-4,18H,5-13,15H2
InChIKeyKZERDPXRVNVECL-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.02
Rot. Bonds2

About 4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile

4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile (PubChem CID 118744582) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile
PubChem CID118744582
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile
SMILESN#Cc1ccc(N2CCC3(CC2)CC(N2CCOCC2)CO3)cc1
InChIInChI=1S/C19H25N3O2/c20-14-16-1-3-17(4-2-16)21-7-5-19(6-8-21)13-18(15-24-19)22-9-11-23-12-10-22/h1-4,18H,5-13,15H2
InChIKeyKZERDPXRVNVECL-UHFFFAOYSA-N
XLogP2.02
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile?
The IUPAC name of 4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile (CID 118744582) is 4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile.
What is the SMILES notation for 4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile?
The canonical SMILES for 4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile is N#Cc1ccc(N2CCC3(CC2)CC(N2CCOCC2)CO3)cc1.
What is the InChIKey of 4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile?
The InChIKey is KZERDPXRVNVECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c20-14-16-1-3-17(4-2-16)21-7-5-19(6-8-21)13-18(15-24-19)22-9-11-23-12-10-22/h1-4,18H,5-13,15H2.
What are the key properties of 4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile?
4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile has a molecular weight of 327.43 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile is sourced from PubChem (CID 118744582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).