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

C22H26N6OS — CID 169377182

IUPAC[7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
SMILESNC1=NC2(CCCCC2)N(c2ccc3c(c2)CN(C(=O)c2cccs2)CC3)C(N)=N1
InChIInChI=1S/C22H26N6OS/c23-20-25-21(24)28(22(26-20)9-2-1-3-10-22)17-7-6-15-8-11-27(14-16(15)13-17)19(29)18-5-4-12-30-18/h4-7,12-13H,1-3,8-11,14H2,(H4,23,24,25,26)
InChIKeySKHVEUISHWRFPA-UHFFFAOYSA-N
MW422.56 g/mol
LogP3.06
Rot. Bonds2

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

[7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone (PubChem CID 169377182) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is [7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
PubChem CID169377182
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC Name[7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
SMILESNC1=NC2(CCCCC2)N(c2ccc3c(c2)CN(C(=O)c2cccs2)CC3)C(N)=N1
InChIInChI=1S/C22H26N6OS/c23-20-25-21(24)28(22(26-20)9-2-1-3-10-22)17-7-6-15-8-11-27(14-16(15)13-17)19(29)18-5-4-12-30-18/h4-7,12-13H,1-3,8-11,14H2,(H4,23,24,25,26)
InChIKeySKHVEUISHWRFPA-UHFFFAOYSA-N
XLogP3.06
TPSA100.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

5-(2,3-dihydro-1H-inden-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373872
azepan-1-yl-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanone
CID 169374664
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-thiophen-2-ylmethanol
CID 169374265
[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-thiophen-2-ylmethanol
CID 169374297
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 169375125
6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3,3-trimethylindol-2-one
CID 169376401
2-cyclopropyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3H-isoindol-1-one
CID 169376432
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]urea
CID 169375975
4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazin-2-one
CID 169374475
2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfanylacetic acid
CID 169376446
3,4-dihydro-1H-isoquinolin-2-yl-[1-(thiophene-2-carbonyl)azetidin-3-yl]methanone
CID 90511006
1-(thiophene-2-carbonyl)pyrrolidin-3-one
CID 112536071

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)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone (CID 169377182) is [7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone is NC1=NC2(CCCCC2)N(c2ccc3c(c2)CN(C(=O)c2cccs2)CC3)C(N)=N1.
What is the InChIKey of [7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone?
The InChIKey is SKHVEUISHWRFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c23-20-25-21(24)28(22(26-20)9-2-1-3-10-22)17-7-6-15-8-11-27(14-16(15)13-17)19(29)18-5-4-12-30-18/h4-7,12-13H,1-3,8-11,14H2,(H4,23,24,25,26).
What are the key properties of [7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone?
[7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone has a molecular weight of 422.56 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 7 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)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 169377182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).