(9S)-N'-hydrazinyl-8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboximidamide

C11H17N7 — CID 145083372

IUPAC(9S)-N'-hydrazinyl-8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboximidamide
SMILESCN1c2nc(/C(N)=N/NN)ccc2N2CC[C@H]1C2
InChIInChI=1S/C11H17N7/c1-17-7-4-5-18(6-7)9-3-2-8(14-11(9)17)10(12)15-16-13/h2-3,7,16H,4-6,13H2,1H3,(H2,12,15)/t7-/m0/s1
InChIKeyXHJXBQCAWUIJJI-ZETCQYMHSA-N
MW247.31 g/mol
LogP-0.81
Rot. Bonds2

About (9S)-N'-hydrazinyl-8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboximidamide

(9S)-N'-hydrazinyl-8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboximidamide (PubChem CID 145083372) has the molecular formula C11H17N7 and a molecular weight of 247.31 g/mol. Its IUPAC name is (9S)-N'-hydrazinyl-8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboximidamide.

Molecular Properties

Compound Name(9S)-N'-hydrazinyl-8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboximidamide
PubChem CID145083372
Molecular FormulaC11H17N7
Molecular Weight247.31 g/mol
Exact Mass247.15
IUPAC Name(9S)-N'-hydrazinyl-8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboximidamide
SMILESCN1c2nc(/C(N)=N/NN)ccc2N2CC[C@H]1C2
InChIInChI=1S/C11H17N7/c1-17-7-4-5-18(6-7)9-3-2-8(14-11(9)17)10(12)15-16-13/h2-3,7,16H,4-6,13H2,1H3,(H2,12,15)/t7-/m0/s1
InChIKeyXHJXBQCAWUIJJI-ZETCQYMHSA-N
XLogP-0.81
TPSA95.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxamide
CID 145084287
8-methyl-N-propyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxamide
CID 145084151
2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
CID 145083893
8-methyl-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxamide
CID 155001604
acetaldehyde;5-fluoro-2-propan-2-ylpyridine;8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
CID 145084126
8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121358083
8-[(1-methyl-4-oxo-3-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
CID 145084377
(9S)-5-acetyl-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121356378
4-fluoro-8-methyl-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 145083658
5-acetyl-N-(4-bromo-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121357981
(9S)-8-[[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
CID 121352682
(9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
CID 121352681

Frequently Asked Questions

What is the IUPAC name of (9S)-N'-hydrazinyl-8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboximidamide?
The IUPAC name of (9S)-N'-hydrazinyl-8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboximidamide (CID 145083372) is (9S)-N'-hydrazinyl-8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboximidamide.
What is the SMILES notation for (9S)-N'-hydrazinyl-8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboximidamide?
The canonical SMILES for (9S)-N'-hydrazinyl-8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboximidamide is CN1c2nc(/C(N)=N/NN)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N'-hydrazinyl-8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboximidamide?
The InChIKey is XHJXBQCAWUIJJI-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17N7/c1-17-7-4-5-18(6-7)9-3-2-8(14-11(9)17)10(12)15-16-13/h2-3,7,16H,4-6,13H2,1H3,(H2,12,15)/t7-/m0/s1.
What are the key properties of (9S)-N'-hydrazinyl-8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboximidamide?
(9S)-N'-hydrazinyl-8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboximidamide has a molecular weight of 247.31 g/mol, XLogP of -0.81, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N'-hydrazinyl-8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboximidamide is sourced from PubChem (CID 145083372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).