tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate

C25H36N2O6 — CID 163401801

About tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate

tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate (PubChem CID 163401801) has the molecular formula C25H36N2O6 and a molecular weight of 460.57 g/mol. Its IUPAC name is tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate
• PubChem CID: 163401801
• Molecular Formula: C25H36N2O6
• Molecular Weight: 460.57 g/mol
• Exact Mass: 460.26
• IUPAC Name: tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate
• SMILES: C=C[C@H]1c2ccccc2CCN1C(=O)[C@H]1C[C@H](NC(=O)OC(C)(C)C)[C@@H](O[C@@H](C)CO)CO1
• InChI: InChI=1S/C25H36N2O6/c1-6-20-18-10-8-7-9-17(18)11-12-27(20)23(29)21-13-19(26-24(30)33-25(3,4)5)22(15-31-21)32-16(2)14-28/h6-10,16,19-22,28H,1,11-15H2,2-5H3,(H,26,30)/t16-,19-,20-,21+,22-/m0/s1
• InChIKey: QNBXCDOEEXYEMM-CNFLGBHRSA-N
• XLogP: 2.75
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.57
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate (CID 163401801) is tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate is C=C[C@H]1c2ccccc2CCN1C(=O)[C@H]1C[C@H](NC(=O)OC(C)(C)C)[C@@H](O[C@@H](C)CO)CO1.

What is the InChIKey of tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate?

The InChIKey is QNBXCDOEEXYEMM-CNFLGBHRSA-N. The full InChI is InChI=1S/C25H36N2O6/c1-6-20-18-10-8-7-9-17(18)11-12-27(20)23(29)21-13-19(26-24(30)33-25(3,4)5)22(15-31-21)32-16(2)14-28/h6-10,16,19-22,28H,1,11-15H2,2-5H3,(H,26,30)/t16-,19-,20-,21+,22-/m0/s1.

What are the key properties of tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate?

tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate has a molecular weight of 460.57 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate is sourced from PubChem (CID 163401801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).