(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-[[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]undecan-4-one

C29H46N2O4 — CID 58335988

About (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-[[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]undecan-4-one

(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-[[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]undecan-4-one (PubChem CID 58335988) has the molecular formula C29H46N2O4 and a molecular weight of 486.70 g/mol. Its IUPAC name is (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-[[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]undecan-4-one.

Molecular Properties

• Compound Name: (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-[[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]undecan-4-one
• PubChem CID: 58335988
• Molecular Formula: C29H46N2O4
• Molecular Weight: 486.70 g/mol
• Exact Mass: 486.35
• IUPAC Name: (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-[[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]undecan-4-one
• SMILES: CCCCCCCC(=O)C[C@H](CN1CCC(CN2CCCC2)C1)[C@H](O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H46N2O4/c1-2-3-4-5-6-9-26(32)18-25(22-31-15-12-23(21-31)20-30-13-7-8-14-30)29(33)24-10-11-27-28(19-24)35-17-16-34-27/h10-11,19,23,25,29,33H,2-9,12-18,20-22H2,1H3/t23?,25-,29-/m1/s1
• InChIKey: FYTRAWPGRUBANW-NXRLCEILSA-N
• XLogP: 4.84
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.70
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-[[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]undecan-4-one?

The IUPAC name of (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-[[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]undecan-4-one (CID 58335988) is (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-[[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]undecan-4-one.

What is the SMILES notation for (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-[[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]undecan-4-one?

The canonical SMILES for (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-[[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]undecan-4-one is CCCCCCCC(=O)C[C@H](CN1CCC(CN2CCCC2)C1)[C@H](O)c1ccc2c(c1)OCCO2.

What is the InChIKey of (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-[[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]undecan-4-one?

The InChIKey is FYTRAWPGRUBANW-NXRLCEILSA-N. The full InChI is InChI=1S/C29H46N2O4/c1-2-3-4-5-6-9-26(32)18-25(22-31-15-12-23(21-31)20-30-13-7-8-14-30)29(33)24-10-11-27-28(19-24)35-17-16-34-27/h10-11,19,23,25,29,33H,2-9,12-18,20-22H2,1H3/t23?,25-,29-/m1/s1.

What are the key properties of (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-[[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]undecan-4-one?

(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-[[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]undecan-4-one has a molecular weight of 486.70 g/mol, XLogP of 4.84, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-[[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]undecan-4-one is sourced from PubChem (CID 58335988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).