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

C19H25N5O — CID 97460136

IUPAC1-[(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
SMILESCN1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)Cc3ccccc3)CC[C@@H]21
InChIInChI=1S/C19H25N5O/c1-22-17(12-24-14-20-13-21-24)10-16-11-23(8-7-18(16)22)19(25)9-15-5-3-2-4-6-15/h2-6,13-14,16-18H,7-12H2,1H3/t16-,17+,18+/m1/s1
InChIKeyRPSLGSFLOITPLH-SQNIBIBYSA-N
MW339.44 g/mol
LogP1.44
Rot. Bonds4

About 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

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 (PubChem CID 97460136) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID97460136
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name1-[(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
SMILESCN1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)Cc3ccccc3)CC[C@@H]21
InChIInChI=1S/C19H25N5O/c1-22-17(12-24-14-20-13-21-24)10-16-11-23(8-7-18(16)22)19(25)9-15-5-3-2-4-6-15/h2-6,13-14,16-18H,7-12H2,1H3/t16-,17+,18+/m1/s1
InChIKeyRPSLGSFLOITPLH-SQNIBIBYSA-N
XLogP1.44
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)Cc3ccccc3)CC[C@@H]21.
What is the InChIKey of 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?
The InChIKey is RPSLGSFLOITPLH-SQNIBIBYSA-N. The full InChI is InChI=1S/C19H25N5O/c1-22-17(12-24-14-20-13-21-24)10-16-11-23(8-7-18(16)22)19(25)9-15-5-3-2-4-6-15/h2-6,13-14,16-18H,7-12H2,1H3/t16-,17+,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 339.44 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97460136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).