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

C22H25N3O2 — CID 146968530

IUPAC5-(7-azaspiro[3.5]nonan-7-yl)-3-[cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC3(CCC3)CC2)c2cc(C(O)C3CC3)ncc2CC1=O
InChIInChI=1S/C22H25N3O2/c23-12-17-19(26)10-15-13-24-18(21(27)14-2-3-14)11-16(15)20(17)25-8-6-22(7-9-25)4-1-5-22/h11,13-14,21,27H,1-10H2
InChIKeyALZCQEPZGCJGKN-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.15
Rot. Bonds3

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

5-(7-azaspiro[3.5]nonan-7-yl)-3-[cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 146968530) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 5-(7-azaspiro[3.5]nonan-7-yl)-3-[cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-(7-azaspiro[3.5]nonan-7-yl)-3-[cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID146968530
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name5-(7-azaspiro[3.5]nonan-7-yl)-3-[cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC3(CCC3)CC2)c2cc(C(O)C3CC3)ncc2CC1=O
InChIInChI=1S/C22H25N3O2/c23-12-17-19(26)10-15-13-24-18(21(27)14-2-3-14)11-16(15)20(17)25-8-6-22(7-9-25)4-1-5-22/h11,13-14,21,27H,1-10H2
InChIKeyALZCQEPZGCJGKN-UHFFFAOYSA-N
XLogP3.15
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(7-azaspiro[3.5]nonan-7-yl)-3-[cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 5-(7-azaspiro[3.5]nonan-7-yl)-3-[cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile (CID 146968530) is 5-(7-azaspiro[3.5]nonan-7-yl)-3-[cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 5-(7-azaspiro[3.5]nonan-7-yl)-3-[cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-(7-azaspiro[3.5]nonan-7-yl)-3-[cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile is N#CC1=C(N2CCC3(CCC3)CC2)c2cc(C(O)C3CC3)ncc2CC1=O.
What is the InChIKey of 5-(7-azaspiro[3.5]nonan-7-yl)-3-[cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is ALZCQEPZGCJGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c23-12-17-19(26)10-15-13-24-18(21(27)14-2-3-14)11-16(15)20(17)25-8-6-22(7-9-25)4-1-5-22/h11,13-14,21,27H,1-10H2.
What are the key properties of 5-(7-azaspiro[3.5]nonan-7-yl)-3-[cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile?
5-(7-azaspiro[3.5]nonan-7-yl)-3-[cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 363.46 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-azaspiro[3.5]nonan-7-yl)-3-[cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 146968530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).