N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide

C18H23N5O — CID 100839340

IUPACN-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESO=C(N[C@H]1CCN2CCCC[C@@H]12)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C18H23N5O/c24-18(21-16-8-10-22-9-2-1-3-17(16)22)15-6-4-14(5-7-15)11-23-13-19-12-20-23/h4-7,12-13,16-17H,1-3,8-11H2,(H,21,24)/t16-,17-/m0/s1
InChIKeyXOXDDEUWPINWPC-IRXDYDNUSA-N
MW325.42 g/mol
LogP1.68
Rot. Bonds4

About N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide

N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide (PubChem CID 100839340) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
PubChem CID100839340
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC NameN-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESO=C(N[C@H]1CCN2CCCC[C@@H]12)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C18H23N5O/c24-18(21-16-8-10-22-9-2-1-3-17(16)22)15-6-4-14(5-7-15)11-23-13-19-12-20-23/h4-7,12-13,16-17H,1-3,8-11H2,(H,21,24)/t16-,17-/m0/s1
InChIKeyXOXDDEUWPINWPC-IRXDYDNUSA-N
XLogP1.68
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The IUPAC name of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide (CID 100839340) is N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide is O=C(N[C@H]1CCN2CCCC[C@@H]12)c1ccc(Cn2cncn2)cc1.
What is the InChIKey of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The InChIKey is XOXDDEUWPINWPC-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H23N5O/c24-18(21-16-8-10-22-9-2-1-3-17(16)22)15-6-4-14(5-7-15)11-23-13-19-12-20-23/h4-7,12-13,16-17H,1-3,8-11H2,(H,21,24)/t16-,17-/m0/s1.
What are the key properties of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide has a molecular weight of 325.42 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 100839340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).