N-[6-[[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-pyrrolidin-1-ylethyl]amino]-6-oxohexyl]-4-propan-2-yloxybenzamide

C30H41N3O6 — CID 118298747

About N-[6-[[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-pyrrolidin-1-ylethyl]amino]-6-oxohexyl]-4-propan-2-yloxybenzamide

N-[6-[[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-pyrrolidin-1-ylethyl]amino]-6-oxohexyl]-4-propan-2-yloxybenzamide (PubChem CID 118298747) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is N-[6-[[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-pyrrolidin-1-ylethyl]amino]-6-oxohexyl]-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-[6-[[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-pyrrolidin-1-ylethyl]amino]-6-oxohexyl]-4-propan-2-yloxybenzamide
• PubChem CID: 118298747
• Molecular Formula: C30H41N3O6
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.30
• IUPAC Name: N-[6-[[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-pyrrolidin-1-ylethyl]amino]-6-oxohexyl]-4-propan-2-yloxybenzamide
• SMILES: CC(C)Oc1ccc(C(=O)NCCCCCC(=O)N[C@@H]([C@H](O)c2ccc3c(c2)OCCO3)N2CCCC2)cc1
• InChI: InChI=1S/C30H41N3O6/c1-21(2)39-24-12-9-22(10-13-24)30(36)31-15-5-3-4-8-27(34)32-29(33-16-6-7-17-33)28(35)23-11-14-25-26(20-23)38-19-18-37-25/h9-14,20-21,28-29,35H,3-8,15-19H2,1-2H3,(H,31,36)(H,32,34)/t28-,29-/m1/s1
• InChIKey: MGDSLFLOUSIDIM-FQLXRVMXSA-N
• XLogP: 3.81
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-pyrrolidin-1-ylethyl]amino]-6-oxohexyl]-4-propan-2-yloxybenzamide?

The IUPAC name of N-[6-[[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-pyrrolidin-1-ylethyl]amino]-6-oxohexyl]-4-propan-2-yloxybenzamide (CID 118298747) is N-[6-[[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-pyrrolidin-1-ylethyl]amino]-6-oxohexyl]-4-propan-2-yloxybenzamide.

What is the SMILES notation for N-[6-[[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-pyrrolidin-1-ylethyl]amino]-6-oxohexyl]-4-propan-2-yloxybenzamide?

The canonical SMILES for N-[6-[[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-pyrrolidin-1-ylethyl]amino]-6-oxohexyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NCCCCCC(=O)N[C@@H]([C@H](O)c2ccc3c(c2)OCCO3)N2CCCC2)cc1.

What is the InChIKey of N-[6-[[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-pyrrolidin-1-ylethyl]amino]-6-oxohexyl]-4-propan-2-yloxybenzamide?

The InChIKey is MGDSLFLOUSIDIM-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H41N3O6/c1-21(2)39-24-12-9-22(10-13-24)30(36)31-15-5-3-4-8-27(34)32-29(33-16-6-7-17-33)28(35)23-11-14-25-26(20-23)38-19-18-37-25/h9-14,20-21,28-29,35H,3-8,15-19H2,1-2H3,(H,31,36)(H,32,34)/t28-,29-/m1/s1.

What are the key properties of N-[6-[[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-pyrrolidin-1-ylethyl]amino]-6-oxohexyl]-4-propan-2-yloxybenzamide?

N-[6-[[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-pyrrolidin-1-ylethyl]amino]-6-oxohexyl]-4-propan-2-yloxybenzamide has a molecular weight of 539.67 g/mol, XLogP of 3.81, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-pyrrolidin-1-ylethyl]amino]-6-oxohexyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 118298747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).