tert-butyl (3R)-3-[[[(E)-4-(oxan-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C33H46N4O3 — CID 142416818

About tert-butyl (3R)-3-[[[(E)-4-(oxan-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3R)-3-[[[(E)-4-(oxan-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 142416818) has the molecular formula C33H46N4O3 and a molecular weight of 546.76 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[[(E)-4-(oxan-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[[(E)-4-(oxan-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 142416818
• Molecular Formula: C33H46N4O3
• Molecular Weight: 546.76 g/mol
• Exact Mass: 546.36
• IUPAC Name: tert-butyl (3R)-3-[[[(E)-4-(oxan-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1CN(C/C=C/CNC1CCOCC1)[C@H]1CCCc2cccnc21
• InChI: InChI=1S/C33H46N4O3/c1-33(2,3)40-32(38)37-23-27-11-5-4-10-26(27)22-29(37)24-36(19-7-6-17-34-28-15-20-39-21-16-28)30-14-8-12-25-13-9-18-35-31(25)30/h4-7,9-11,13,18,28-30,34H,8,12,14-17,19-24H2,1-3H3/b7-6+/t29-,30+/m1/s1
• InChIKey: SGIXFYSNRXNGBH-WXMANCQVSA-N
• XLogP: 5.45
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.76
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
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 (3R)-3-[[[(E)-4-(oxan-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[[(E)-4-(oxan-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 142416818) is tert-butyl (3R)-3-[[[(E)-4-(oxan-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[[(E)-4-(oxan-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[[(E)-4-(oxan-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1CN(C/C=C/CNC1CCOCC1)[C@H]1CCCc2cccnc21.

What is the InChIKey of tert-butyl (3R)-3-[[[(E)-4-(oxan-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is SGIXFYSNRXNGBH-WXMANCQVSA-N. The full InChI is InChI=1S/C33H46N4O3/c1-33(2,3)40-32(38)37-23-27-11-5-4-10-26(27)22-29(37)24-36(19-7-6-17-34-28-15-20-39-21-16-28)30-14-8-12-25-13-9-18-35-31(25)30/h4-7,9-11,13,18,28-30,34H,8,12,14-17,19-24H2,1-3H3/b7-6+/t29-,30+/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[[(E)-4-(oxan-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl (3R)-3-[[[(E)-4-(oxan-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 546.76 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[[(E)-4-(oxan-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 142416818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).