5-(7-azaspiro[3.5]nonan-7-yl)-3-cyclopropyl-7-oxo-8H-isoquinoline-6-carbonitrile

C21H23N3O — CID 149137866

IUPAC5-(7-azaspiro[3.5]nonan-7-yl)-3-cyclopropyl-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC3(CCC3)CC2)c2cc(C3CC3)ncc2CC1=O
InChIInChI=1S/C21H23N3O/c22-12-17-19(25)10-15-13-23-18(14-2-3-14)11-16(15)20(17)24-8-6-21(7-9-24)4-1-5-21/h11,13-14H,1-10H2
InChIKeyRFXQVXUBFQUMOE-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.58
Rot. Bonds2

About 5-(7-azaspiro[3.5]nonan-7-yl)-3-cyclopropyl-7-oxo-8H-isoquinoline-6-carbonitrile

5-(7-azaspiro[3.5]nonan-7-yl)-3-cyclopropyl-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 149137866) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 5-(7-azaspiro[3.5]nonan-7-yl)-3-cyclopropyl-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-(7-azaspiro[3.5]nonan-7-yl)-3-cyclopropyl-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID149137866
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name5-(7-azaspiro[3.5]nonan-7-yl)-3-cyclopropyl-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC3(CCC3)CC2)c2cc(C3CC3)ncc2CC1=O
InChIInChI=1S/C21H23N3O/c22-12-17-19(25)10-15-13-23-18(14-2-3-14)11-16(15)20(17)24-8-6-21(7-9-24)4-1-5-21/h11,13-14H,1-10H2
InChIKeyRFXQVXUBFQUMOE-UHFFFAOYSA-N
XLogP3.58
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(7-azaspiro[3.5]nonan-7-yl)-3-cyclopropyl-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 5-(7-azaspiro[3.5]nonan-7-yl)-3-cyclopropyl-7-oxo-8H-isoquinoline-6-carbonitrile (CID 149137866) is 5-(7-azaspiro[3.5]nonan-7-yl)-3-cyclopropyl-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 5-(7-azaspiro[3.5]nonan-7-yl)-3-cyclopropyl-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-(7-azaspiro[3.5]nonan-7-yl)-3-cyclopropyl-7-oxo-8H-isoquinoline-6-carbonitrile is N#CC1=C(N2CCC3(CCC3)CC2)c2cc(C3CC3)ncc2CC1=O.
What is the InChIKey of 5-(7-azaspiro[3.5]nonan-7-yl)-3-cyclopropyl-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is RFXQVXUBFQUMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c22-12-17-19(25)10-15-13-23-18(14-2-3-14)11-16(15)20(17)24-8-6-21(7-9-24)4-1-5-21/h11,13-14H,1-10H2.
What are the key properties of 5-(7-azaspiro[3.5]nonan-7-yl)-3-cyclopropyl-7-oxo-8H-isoquinoline-6-carbonitrile?
5-(7-azaspiro[3.5]nonan-7-yl)-3-cyclopropyl-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 333.44 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-azaspiro[3.5]nonan-7-yl)-3-cyclopropyl-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 149137866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).