1-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol

C30H35N3O5 — CID 21306549

About 1-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol

1-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol (PubChem CID 21306549) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
• PubChem CID: 21306549
• Molecular Formula: C30H35N3O5
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.26
• IUPAC Name: 1-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
• SMILES: CC(C)c1nnc(-c2cc3c(OCC(O)CN4CCC(c5ccc6c(c5)CCCO6)CC4)cccc3o2)o1
• InChI: InChI=1S/C30H35N3O5/c1-19(2)29-31-32-30(38-29)28-16-24-26(6-3-7-27(24)37-28)36-18-23(34)17-33-12-10-20(11-13-33)21-8-9-25-22(15-21)5-4-14-35-25/h3,6-9,15-16,19-20,23,34H,4-5,10-14,17-18H2,1-2H3
• InChIKey: XVDFXNRHNZPRKL-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 93.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol?

The IUPAC name of 1-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol (CID 21306549) is 1-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol.

What is the SMILES notation for 1-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol?

The canonical SMILES for 1-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol is CC(C)c1nnc(-c2cc3c(OCC(O)CN4CCC(c5ccc6c(c5)CCCO6)CC4)cccc3o2)o1.

What is the InChIKey of 1-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol?

The InChIKey is XVDFXNRHNZPRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-19(2)29-31-32-30(38-29)28-16-24-26(6-3-7-27(24)37-28)36-18-23(34)17-33-12-10-20(11-13-33)21-8-9-25-22(15-21)5-4-14-35-25/h3,6-9,15-16,19-20,23,34H,4-5,10-14,17-18H2,1-2H3.

What are the key properties of 1-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol?

1-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol has a molecular weight of 517.63 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol is sourced from PubChem (CID 21306549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).