9-(isoquinoline-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

C18H20N4O2 — CID 56757318

IUPAC9-(isoquinoline-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESO=C(c1cccc2cnccc12)N1CCC2(CC1)NCCNC2=O
InChIInChI=1S/C18H20N4O2/c23-16(15-3-1-2-13-12-19-7-4-14(13)15)22-10-5-18(6-11-22)17(24)20-8-9-21-18/h1-4,7,12,21H,5-6,8-11H2,(H,20,24)
InChIKeyUXQNPBAFBGFZHG-UHFFFAOYSA-N
MW324.38 g/mol
LogP0.93
Rot. Bonds1

About 9-(isoquinoline-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

9-(isoquinoline-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 56757318) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 9-(isoquinoline-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name9-(isoquinoline-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID56757318
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name9-(isoquinoline-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESO=C(c1cccc2cnccc12)N1CCC2(CC1)NCCNC2=O
InChIInChI=1S/C18H20N4O2/c23-16(15-3-1-2-13-12-19-7-4-14(13)15)22-10-5-18(6-11-22)17(24)20-8-9-21-18/h1-4,7,12,21H,5-6,8-11H2,(H,20,24)
InChIKeyUXQNPBAFBGFZHG-UHFFFAOYSA-N
XLogP0.93
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopentyl-9-(isoquinoline-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72885380
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone
CID 56882612
isoquinolin-5-yl(spiro[azepane-4,2'-chromene]-1-yl)methanone
CID 50959341
(1-aminocyclopropyl)-isoquinolin-5-ylmethanone
CID 116576743
isoquinolin-5-yl-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 72870990
9,9-dimethyl-3-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 138387668
[4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-isoquinolin-5-ylmethanone
CID 95559763
4-hydroxy-1-(naphthalene-1-carbonyl)piperidine-4-carboxylic acid
CID 119250762
3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97191115
naphthalen-1-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565762
1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 119355718
(4-aminophenyl)-isoquinolin-5-ylmethanone
CID 116548861

Frequently Asked Questions

What is the IUPAC name of 9-(isoquinoline-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 9-(isoquinoline-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 56757318) is 9-(isoquinoline-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 9-(isoquinoline-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 9-(isoquinoline-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one is O=C(c1cccc2cnccc12)N1CCC2(CC1)NCCNC2=O.
What is the InChIKey of 9-(isoquinoline-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is UXQNPBAFBGFZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c23-16(15-3-1-2-13-12-19-7-4-14(13)15)22-10-5-18(6-11-22)17(24)20-8-9-21-18/h1-4,7,12,21H,5-6,8-11H2,(H,20,24).
What are the key properties of 9-(isoquinoline-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
9-(isoquinoline-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 324.38 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(isoquinoline-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 56757318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).