6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one

C19H26N6O — CID 169377472

IUPAC6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one
SMILESCC1(C)C(=O)NCc2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc21
InChIInChI=1S/C19H26N6O/c1-18(2)14-10-13(7-6-12(14)11-22-15(18)26)25-17(21)23-16(20)24-19(25)8-4-3-5-9-19/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,22,26)(H4,20,21,23,24)
InChIKeyJXGPYALBTBFKHQ-UHFFFAOYSA-N
MW354.46 g/mol
LogP1.70
Rot. Bonds1

About 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one

6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one (PubChem CID 169377472) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one
PubChem CID169377472
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one
SMILESCC1(C)C(=O)NCc2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc21
InChIInChI=1S/C19H26N6O/c1-18(2)14-10-13(7-6-12(14)11-22-15(18)26)25-17(21)23-16(20)24-19(25)8-4-3-5-9-19/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,22,26)(H4,20,21,23,24)
InChIKeyJXGPYALBTBFKHQ-UHFFFAOYSA-N
XLogP1.70
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one with MolForge

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Related Compounds

6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3,3-trimethylindol-2-one
CID 169376401
5-(2,3-dihydro-1H-inden-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373872
7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2H-isoquinolin-1-one
CID 169377722
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-methylphenol
CID 169378253
6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,2-dimethyl-3H-chromen-4-one
CID 169375778
5-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine chloride
CID 21177168
4-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione
CID 169377651
5-[4-(4-methylphenyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375974
methyl 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dihydro-1H-indole-2-carboxylate
CID 169377231
5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373762
5-(4-propan-2-ylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375908
5-(4-chloro-3-methoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373756

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one?
The IUPAC name of 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) is 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one.
What is the SMILES notation for 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one?
The canonical SMILES for 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one is CC1(C)C(=O)NCc2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc21.
What is the InChIKey of 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one?
The InChIKey is JXGPYALBTBFKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O/c1-18(2)14-10-13(7-6-12(14)11-22-15(18)26)25-17(21)23-16(20)24-19(25)8-4-3-5-9-19/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,22,26)(H4,20,21,23,24).
What are the key properties of 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one?
6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one has a molecular weight of 354.46 g/mol, XLogP of 1.70, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one is sourced from PubChem (CID 169377472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).