5-(6-azaspiro[2.5]octan-6-yl)-3-[(R)-cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile

C21H23N3O2 — CID 147731051

IUPAC5-(6-azaspiro[2.5]octan-6-yl)-3-[(R)-cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC3(CC2)CC3)c2cc([C@H](O)C3CC3)ncc2CC1=O
InChIInChI=1S/C21H23N3O2/c22-11-16-18(25)9-14-12-23-17(20(26)13-1-2-13)10-15(14)19(16)24-7-5-21(3-4-21)6-8-24/h10,12-13,20,26H,1-9H2/t20-/m1/s1
InChIKeyGYKWSIRIGMIPCO-HXUWFJFHSA-N
MW349.43 g/mol
LogP2.76
Rot. Bonds3

About 5-(6-azaspiro[2.5]octan-6-yl)-3-[(R)-cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile

5-(6-azaspiro[2.5]octan-6-yl)-3-[(R)-cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 147731051) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 5-(6-azaspiro[2.5]octan-6-yl)-3-[(R)-cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-(6-azaspiro[2.5]octan-6-yl)-3-[(R)-cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID147731051
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name5-(6-azaspiro[2.5]octan-6-yl)-3-[(R)-cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC3(CC2)CC3)c2cc([C@H](O)C3CC3)ncc2CC1=O
InChIInChI=1S/C21H23N3O2/c22-11-16-18(25)9-14-12-23-17(20(26)13-1-2-13)10-15(14)19(16)24-7-5-21(3-4-21)6-8-24/h10,12-13,20,26H,1-9H2/t20-/m1/s1
InChIKeyGYKWSIRIGMIPCO-HXUWFJFHSA-N
XLogP2.76
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(6-azaspiro[2.5]octan-6-yl)-3-[(R)-cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 5-(6-azaspiro[2.5]octan-6-yl)-3-[(R)-cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile (CID 147731051) is 5-(6-azaspiro[2.5]octan-6-yl)-3-[(R)-cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 5-(6-azaspiro[2.5]octan-6-yl)-3-[(R)-cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-(6-azaspiro[2.5]octan-6-yl)-3-[(R)-cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile is N#CC1=C(N2CCC3(CC2)CC3)c2cc([C@H](O)C3CC3)ncc2CC1=O.
What is the InChIKey of 5-(6-azaspiro[2.5]octan-6-yl)-3-[(R)-cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is GYKWSIRIGMIPCO-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H23N3O2/c22-11-16-18(25)9-14-12-23-17(20(26)13-1-2-13)10-15(14)19(16)24-7-5-21(3-4-21)6-8-24/h10,12-13,20,26H,1-9H2/t20-/m1/s1.
What are the key properties of 5-(6-azaspiro[2.5]octan-6-yl)-3-[(R)-cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile?
5-(6-azaspiro[2.5]octan-6-yl)-3-[(R)-cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 349.43 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-azaspiro[2.5]octan-6-yl)-3-[(R)-cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 147731051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).