3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one

C19H31N5O — CID 72936981

IUPAC3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CC[C@@H]1CCCN2CCCC[C@H]12)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C19H31N5O/c25-18(24-12-8-16(9-13-24)19-20-14-21-22-19)7-6-15-4-3-11-23-10-2-1-5-17(15)23/h14-17H,1-13H2,(H,20,21,22)/t15-,17+/m0/s1
InChIKeyOJYDLVMSMJTKNF-DOTOQJQBSA-N
MW345.49 g/mol
LogP2.56
Rot. Bonds4

About 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one

3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one (PubChem CID 72936981) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
PubChem CID72936981
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CC[C@@H]1CCCN2CCCC[C@H]12)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C19H31N5O/c25-18(24-12-8-16(9-13-24)19-20-14-21-22-19)7-6-15-4-3-11-23-10-2-1-5-17(15)23/h14-17H,1-13H2,(H,20,21,22)/t15-,17+/m0/s1
InChIKeyOJYDLVMSMJTKNF-DOTOQJQBSA-N
XLogP2.56
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one (CID 72936981) is 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one is O=C(CC[C@@H]1CCCN2CCCC[C@H]12)N1CCC(c2ncn[nH]2)CC1.
What is the InChIKey of 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The InChIKey is OJYDLVMSMJTKNF-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H31N5O/c25-18(24-12-8-16(9-13-24)19-20-14-21-22-19)7-6-15-4-3-11-23-10-2-1-5-17(15)23/h14-17H,1-13H2,(H,20,21,22)/t15-,17+/m0/s1.
What are the key properties of 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one has a molecular weight of 345.49 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 72936981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).