N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]quinoline-2-carboxamide

C31H46N2O6 — CID 16656847

About N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]quinoline-2-carboxamide

N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]quinoline-2-carboxamide (PubChem CID 16656847) has the molecular formula C31H46N2O6 and a molecular weight of 542.72 g/mol. Its IUPAC name is N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]quinoline-2-carboxamide
• PubChem CID: 16656847
• Molecular Formula: C31H46N2O6
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.34
• IUPAC Name: N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]quinoline-2-carboxamide
• SMILES: CCCCCCCCCCCCOC[C@@]12O[C@@H](CNC(=O)c3ccc4ccccc4n3)[C@@H](O)[C@@H]1OC(C)(C)O2
• InChI: InChI=1S/C31H46N2O6/c1-4-5-6-7-8-9-10-11-12-15-20-36-22-31-28(38-30(2,3)39-31)27(34)26(37-31)21-32-29(35)25-19-18-23-16-13-14-17-24(23)33-25/h13-14,16-19,26-28,34H,4-12,15,20-22H2,1-3H3,(H,32,35)/t26-,27+,28-,31-/m0/s1
• InChIKey: TUTUKVIZTVBWEV-NFAPWKBDSA-N
• XLogP: 5.51
• TPSA: 99.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
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-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]quinoline-2-carboxamide?

The IUPAC name of N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]quinoline-2-carboxamide (CID 16656847) is N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]quinoline-2-carboxamide.

What is the SMILES notation for N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]quinoline-2-carboxamide?

The canonical SMILES for N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]quinoline-2-carboxamide is CCCCCCCCCCCCOC[C@@]12O[C@@H](CNC(=O)c3ccc4ccccc4n3)[C@@H](O)[C@@H]1OC(C)(C)O2.

What is the InChIKey of N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]quinoline-2-carboxamide?

The InChIKey is TUTUKVIZTVBWEV-NFAPWKBDSA-N. The full InChI is InChI=1S/C31H46N2O6/c1-4-5-6-7-8-9-10-11-12-15-20-36-22-31-28(38-30(2,3)39-31)27(34)26(37-31)21-32-29(35)25-19-18-23-16-13-14-17-24(23)33-25/h13-14,16-19,26-28,34H,4-12,15,20-22H2,1-3H3,(H,32,35)/t26-,27+,28-,31-/m0/s1.

What are the key properties of N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]quinoline-2-carboxamide?

N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]quinoline-2-carboxamide has a molecular weight of 542.72 g/mol, XLogP of 5.51, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]quinoline-2-carboxamide is sourced from PubChem (CID 16656847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).