[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ylmethoxy)phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone

C26H33N3O4 — CID 10003965

IUPAC[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ylmethoxy)phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(OCC2CCC3CCCCN3C2)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C26H33N3O4/c30-25(27-13-15-28(16-14-27)26(31)24-5-3-17-32-24)21-7-10-23(11-8-21)33-19-20-6-9-22-4-1-2-12-29(22)18-20/h3,5,7-8,10-11,17,20,22H,1-2,4,6,9,12-16,18-19H2
InChIKeyMEAPKTHPUKANBN-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.52
Rot. Bonds5

About [4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ylmethoxy)phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone

[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ylmethoxy)phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone (PubChem CID 10003965) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is [4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ylmethoxy)phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ylmethoxy)phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
PubChem CID10003965
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ylmethoxy)phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(OCC2CCC3CCCCN3C2)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C26H33N3O4/c30-25(27-13-15-28(16-14-27)26(31)24-5-3-17-32-24)21-7-10-23(11-8-21)33-19-20-6-9-22-4-1-2-12-29(22)18-20/h3,5,7-8,10-11,17,20,22H,1-2,4,6,9,12-16,18-19H2
InChIKeyMEAPKTHPUKANBN-UHFFFAOYSA-N
XLogP3.52
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ylmethoxy)phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ylmethoxy)phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ylmethoxy)phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone (CID 10003965) is [4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ylmethoxy)phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ylmethoxy)phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ylmethoxy)phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone is O=C(c1ccc(OCC2CCC3CCCCN3C2)cc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of [4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ylmethoxy)phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone?
The InChIKey is MEAPKTHPUKANBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c30-25(27-13-15-28(16-14-27)26(31)24-5-3-17-32-24)21-7-10-23(11-8-21)33-19-20-6-9-22-4-1-2-12-29(22)18-20/h3,5,7-8,10-11,17,20,22H,1-2,4,6,9,12-16,18-19H2.
What are the key properties of [4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ylmethoxy)phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone?
[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ylmethoxy)phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone has a molecular weight of 451.57 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ylmethoxy)phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 10003965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).