[(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

C18H23N5O — CID 97460139

IUPAC[(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
SMILESCN1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)c3ccccc3)CC[C@@H]21
InChIInChI=1S/C18H23N5O/c1-21-16(11-23-13-19-12-20-23)9-15-10-22(8-7-17(15)21)18(24)14-5-3-2-4-6-14/h2-6,12-13,15-17H,7-11H2,1H3/t15-,16+,17+/m1/s1
InChIKeyRYQMMKFJDXRJRI-IKGGRYGDSA-N
MW325.42 g/mol
LogP1.51
Rot. Bonds3

About [(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

[(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 (PubChem CID 97460139) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID97460139
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name[(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
SMILESCN1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)c3ccccc3)CC[C@@H]21
InChIInChI=1S/C18H23N5O/c1-21-16(11-23-13-19-12-20-23)9-15-10-22(8-7-17(15)21)18(24)14-5-3-2-4-6-14/h2-6,12-13,15-17H,7-11H2,1H3/t15-,16+,17+/m1/s1
InChIKeyRYQMMKFJDXRJRI-IKGGRYGDSA-N
XLogP1.51
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(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]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 155853718
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
[(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
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;2,2,2-trifluoroacetic acid
CID 155852391
[(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]-[(2S)-oxolan-2-yl]methanone
CID 97460145
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
[(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
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
(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
(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
(2S,3aR,7aS)-1-methyl-5-(oxolan-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155836453
(2S,3aR,7aS)-1-methyl-5-(oxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 97386830

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)c3ccccc3)CC[C@@H]21.
What is the InChIKey of [(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?
The InChIKey is RYQMMKFJDXRJRI-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H23N5O/c1-21-16(11-23-13-19-12-20-23)9-15-10-22(8-7-17(15)21)18(24)14-5-3-2-4-6-14/h2-6,12-13,15-17H,7-11H2,1H3/t15-,16+,17+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 325.42 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 97460139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).