tert-butyl N-[(3R,6R)-4-azido-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate

C21H29N5O4 — CID 167111676

About tert-butyl N-[(3R,6R)-4-azido-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate

tert-butyl N-[(3R,6R)-4-azido-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate (PubChem CID 167111676) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is tert-butyl N-[(3R,6R)-4-azido-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,6R)-4-azido-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate
• PubChem CID: 167111676
• Molecular Formula: C21H29N5O4
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.22
• IUPAC Name: tert-butyl N-[(3R,6R)-4-azido-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate
• SMILES: C[C@H]1c2ccccc2CCN1C(=O)[C@H]1CC(N=[N+]=[N-])[C@@H](NC(=O)OC(C)(C)C)CO1
• InChI: InChI=1S/C21H29N5O4/c1-13-15-8-6-5-7-14(15)9-10-26(13)19(27)18-11-16(24-25-22)17(12-29-18)23-20(28)30-21(2,3)4/h5-8,13,16-18H,9-12H2,1-4H3,(H,23,28)/t13-,16?,17-,18+/m0/s1
• InChIKey: PAAHJUKODXTXSA-DXJOGWAWSA-N
• XLogP: 3.49
• TPSA: 116.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6R)-4-azido-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,6R)-4-azido-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate (CID 167111676) is tert-butyl N-[(3R,6R)-4-azido-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R,6R)-4-azido-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R,6R)-4-azido-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate is C[C@H]1c2ccccc2CCN1C(=O)[C@H]1CC(N=[N+]=[N-])[C@@H](NC(=O)OC(C)(C)C)CO1.

What is the InChIKey of tert-butyl N-[(3R,6R)-4-azido-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate?

The InChIKey is PAAHJUKODXTXSA-DXJOGWAWSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-13-15-8-6-5-7-14(15)9-10-26(13)19(27)18-11-16(24-25-22)17(12-29-18)23-20(28)30-21(2,3)4/h5-8,13,16-18H,9-12H2,1-4H3,(H,23,28)/t13-,16?,17-,18+/m0/s1.

What are the key properties of tert-butyl N-[(3R,6R)-4-azido-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate?

tert-butyl N-[(3R,6R)-4-azido-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate has a molecular weight of 415.49 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,6R)-4-azido-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate is sourced from PubChem (CID 167111676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).