7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2H-isoquinolin-1-one

C17H20N6O — CID 169377722

IUPAC7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2H-isoquinolin-1-one
SMILESNC1=NC2(CCCCC2)N(c2ccc3cc[nH]c(=O)c3c2)C(N)=N1
InChIInChI=1S/C17H20N6O/c18-15-21-16(19)23(17(22-15)7-2-1-3-8-17)12-5-4-11-6-9-20-14(24)13(11)10-12/h4-6,9-10H,1-3,7-8H2,(H,20,24)(H4,18,19,21,22)
InChIKeyYMUWSYGALXTWGM-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.64
Rot. Bonds1

About 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2H-isoquinolin-1-one

7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2H-isoquinolin-1-one (PubChem CID 169377722) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2H-isoquinolin-1-one
PubChem CID169377722
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2H-isoquinolin-1-one
SMILESNC1=NC2(CCCCC2)N(c2ccc3cc[nH]c(=O)c3c2)C(N)=N1
InChIInChI=1S/C17H20N6O/c18-15-21-16(19)23(17(22-15)7-2-1-3-8-17)12-5-4-11-6-9-20-14(24)13(11)10-12/h4-6,9-10H,1-3,7-8H2,(H,20,24)(H4,18,19,21,22)
InChIKeyYMUWSYGALXTWGM-UHFFFAOYSA-N
XLogP1.64
TPSA112.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(7-bromo-1H-indol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375568
6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one
CID 169377472
5-(2,3-dihydro-1H-inden-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373872
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-naphthalen-2-ylisoindole-1,3-dione
CID 169377026
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-methylphenol
CID 169378253
5-(2-ethyl-3H-benzimidazol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375091
5-(4-chloro-3-ethyl-2-methylquinolin-6-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377264
2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfanylacetic acid
CID 169376446
5-[3-(1H-imidazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378203
6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3,3-trimethylindol-2-one
CID 169376401
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorobenzoic acid
CID 169373660
5-(2-tert-butyl-1H-indol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374981

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2H-isoquinolin-1-one?
The IUPAC name of 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2H-isoquinolin-1-one (CID 169377722) is 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2H-isoquinolin-1-one.
What is the SMILES notation for 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2H-isoquinolin-1-one?
The canonical SMILES for 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2H-isoquinolin-1-one is NC1=NC2(CCCCC2)N(c2ccc3cc[nH]c(=O)c3c2)C(N)=N1.
What is the InChIKey of 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2H-isoquinolin-1-one?
The InChIKey is YMUWSYGALXTWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O/c18-15-21-16(19)23(17(22-15)7-2-1-3-8-17)12-5-4-11-6-9-20-14(24)13(11)10-12/h4-6,9-10H,1-3,7-8H2,(H,20,24)(H4,18,19,21,22).
What are the key properties of 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2H-isoquinolin-1-one?
7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2H-isoquinolin-1-one has a molecular weight of 324.39 g/mol, XLogP of 1.64, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2H-isoquinolin-1-one is sourced from PubChem (CID 169377722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).