[(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

C18H26N6O — CID 133136414

IUPAC[(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
SMILESCC(C)N1[C@@H](Cn2cncn2)C[C@H]2CN(C(=O)c3ccc[nH]3)CC[C@H]21
InChIInChI=1S/C18H26N6O/c1-13(2)24-15(10-23-12-19-11-21-23)8-14-9-22(7-5-17(14)24)18(25)16-4-3-6-20-16/h3-4,6,11-15,17,20H,5,7-10H2,1-2H3/t14-,15+,17+/m0/s1
InChIKeyNYBHOLNTKHYTNG-ZMSDIMECSA-N
MW342.45 g/mol
LogP1.62
Rot. Bonds4

About [(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

[(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 (PubChem CID 133136414) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID133136414
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name[(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
SMILESCC(C)N1[C@@H](Cn2cncn2)C[C@H]2CN(C(=O)c3ccc[nH]3)CC[C@H]21
InChIInChI=1S/C18H26N6O/c1-13(2)24-15(10-23-12-19-11-21-23)8-14-9-22(7-5-17(14)24)18(25)16-4-3-6-20-16/h3-4,6,11-15,17,20H,5,7-10H2,1-2H3/t14-,15+,17+/m0/s1
InChIKeyNYBHOLNTKHYTNG-ZMSDIMECSA-N
XLogP1.62
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)N1[C@@H](Cn2cncn2)C[C@H]2CN(C(=O)c3ccc[nH]3)CC[C@H]21.
What is the InChIKey of [(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?
The InChIKey is NYBHOLNTKHYTNG-ZMSDIMECSA-N. The full InChI is InChI=1S/C18H26N6O/c1-13(2)24-15(10-23-12-19-11-21-23)8-14-9-22(7-5-17(14)24)18(25)16-4-3-6-20-16/h3-4,6,11-15,17,20H,5,7-10H2,1-2H3/t14-,15+,17+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 342.45 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 133136414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).