1-[(2S,3aR,7aS)-5-(6-methylpyridazin-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

C17H23N7O — CID 97386844

IUPAC1-[(2S,3aR,7aS)-5-(6-methylpyridazin-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(c3ccc(C)nn3)CC[C@@H]21
InChIInChI=1S/C17H23N7O/c1-12-3-4-17(21-20-12)22-6-5-16-14(8-22)7-15(24(16)13(2)25)9-23-11-18-10-19-23/h3-4,10-11,14-16H,5-9H2,1-2H3/t14-,15+,16+/m1/s1
InChIKeyGPTQXWKMGNAJGP-PMPSAXMXSA-N
MW341.42 g/mol
LogP0.89
Rot. Bonds3

About 1-[(2S,3aR,7aS)-5-(6-methylpyridazin-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

1-[(2S,3aR,7aS)-5-(6-methylpyridazin-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (PubChem CID 97386844) has the molecular formula C17H23N7O and a molecular weight of 341.42 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-5-(6-methylpyridazin-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-5-(6-methylpyridazin-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
PubChem CID97386844
Molecular FormulaC17H23N7O
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Name1-[(2S,3aR,7aS)-5-(6-methylpyridazin-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(c3ccc(C)nn3)CC[C@@H]21
InChIInChI=1S/C17H23N7O/c1-12-3-4-17(21-20-12)22-6-5-16-14(8-22)7-15(24(16)13(2)25)9-23-11-18-10-19-23/h3-4,10-11,14-16H,5-9H2,1-2H3/t14-,15+,16+/m1/s1
InChIKeyGPTQXWKMGNAJGP-PMPSAXMXSA-N
XLogP0.89
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(2S,3aR,7aS)-5-(6-methylpyridazin-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone with MolForge

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Related Compounds

(2S)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide
CID 134689959
6-[(2S,3aR,7aS)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl]-1-methylpyridin-2-one
CID 131683549
1-[(2S,3aR,7aS)-5-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 97460159
1-[(2S,3aR,7aS)-5-(1H-pyrazole-5-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 131683615
1-[(2S,3aR,7aS)-5-(pyridin-4-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 127021664
(2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 171693683
1-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 122336175
[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-phenylmethanone
CID 97460139
1-[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-phenylethanone
CID 97460136
N-methyl-6-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]pyridazine-3-carboxamide
CID 133339116
[(2R,3aS,7aR)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone
CID 133140914
[(2R,3aS,7aR)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone
CID 133136414

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-5-(6-methylpyridazin-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3aR,7aS)-5-(6-methylpyridazin-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (CID 97386844) is 1-[(2S,3aR,7aS)-5-(6-methylpyridazin-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3aR,7aS)-5-(6-methylpyridazin-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3aR,7aS)-5-(6-methylpyridazin-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is CC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(c3ccc(C)nn3)CC[C@@H]21.
What is the InChIKey of 1-[(2S,3aR,7aS)-5-(6-methylpyridazin-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The InChIKey is GPTQXWKMGNAJGP-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H23N7O/c1-12-3-4-17(21-20-12)22-6-5-16-14(8-22)7-15(24(16)13(2)25)9-23-11-18-10-19-23/h3-4,10-11,14-16H,5-9H2,1-2H3/t14-,15+,16+/m1/s1.
What are the key properties of 1-[(2S,3aR,7aS)-5-(6-methylpyridazin-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
1-[(2S,3aR,7aS)-5-(6-methylpyridazin-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone has a molecular weight of 341.42 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-5-(6-methylpyridazin-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is sourced from PubChem (CID 97386844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).