[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone

C27H38N2O6 — CID 23760684

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone (PubChem CID 23760684) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone.

Molecular Properties

• Compound Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone
• PubChem CID: 23760684
• Molecular Formula: C27H38N2O6
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.27
• IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone
• SMILES: CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](C2CCC2)[C@H]1CCCO
• InChI: InChI=1S/C27H38N2O6/c1-2-32-27-21(7-4-14-30)22(20-5-3-6-20)16-25(35-27)26(31)29-12-10-28(11-13-29)17-19-8-9-23-24(15-19)34-18-33-23/h8-9,15-16,20-22,27,30H,2-7,10-14,17-18H2,1H3/t21-,22+,27+/m1/s1
• InChIKey: GZOUTAYDKLUGCY-VHSZZVNMSA-N
• XLogP: 3.14
• TPSA: 80.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone?

The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone (CID 23760684) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone.

What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone?

The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone is CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](C2CCC2)[C@H]1CCCO.

What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone?

The InChIKey is GZOUTAYDKLUGCY-VHSZZVNMSA-N. The full InChI is InChI=1S/C27H38N2O6/c1-2-32-27-21(7-4-14-30)22(20-5-3-6-20)16-25(35-27)26(31)29-12-10-28(11-13-29)17-19-8-9-23-24(15-19)34-18-33-23/h8-9,15-16,20-22,27,30H,2-7,10-14,17-18H2,1H3/t21-,22+,27+/m1/s1.

What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone?

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone has a molecular weight of 486.61 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone is sourced from PubChem (CID 23760684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).