(3S,4S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C31H25NO4 — CID 154726185

About (3S,4S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S,4S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 154726185) has the molecular formula C31H25NO4 and a molecular weight of 475.54 g/mol. Its IUPAC name is (3S,4S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 154726185
• Molecular Formula: C31H25NO4
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.18
• IUPAC Name: (3S,4S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: O=C(O)[C@@H]1[C@@H](c2ccccc2)c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C31H25NO4/c33-30(34)29-28(20-10-2-1-3-11-20)22-13-5-4-12-21(22)18-32(29)31(35)36-19-27-25-16-8-6-14-23(25)24-15-7-9-17-26(24)27/h1-17,27-29H,18-19H2,(H,33,34)/t28-,29-/m0/s1
• InChIKey: PPXUDYXQLQURER-VMPREFPWSA-N
• XLogP: 6.04
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3S,4S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 154726185) is (3S,4S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3S,4S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S,4S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1[C@@H](c2ccccc2)c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of (3S,4S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is PPXUDYXQLQURER-VMPREFPWSA-N. The full InChI is InChI=1S/C31H25NO4/c33-30(34)29-28(20-10-2-1-3-11-20)22-13-5-4-12-21(22)18-32(29)31(35)36-19-27-25-16-8-6-14-23(25)24-15-7-9-17-26(24)27/h1-17,27-29H,18-19H2,(H,33,34)/t28-,29-/m0/s1.

What are the key properties of (3S,4S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3S,4S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 475.54 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 154726185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).