4-[(1S)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C27H31N3O5 — CID 175005133

About 4-[(1S)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[(1S)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 175005133) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-[(1S)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
• PubChem CID: 175005133
• Molecular Formula: C27H31N3O5
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.23
• IUPAC Name: 4-[(1S)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)c1ccc(NC(=O)[C@H]2NCCc3c(C4=CCN(C(=O)O)CC4)cccc32)cc1
• InChI: InChI=1S/C27H31N3O5/c1-27(2,3)35-25(32)18-7-9-19(10-8-18)29-24(31)23-22-6-4-5-20(21(22)11-14-28-23)17-12-15-30(16-13-17)26(33)34/h4-10,12,23,28H,11,13-16H2,1-3H3,(H,29,31)(H,33,34)/t23-/m0/s1
• InChIKey: FCYUSTKUJHGMOL-QHCPKHFHSA-N
• XLogP: 4.23
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The IUPAC name of 4-[(1S)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 175005133) is 4-[(1S)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

What is the SMILES notation for 4-[(1S)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The canonical SMILES for 4-[(1S)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is CC(C)(C)OC(=O)c1ccc(NC(=O)[C@H]2NCCc3c(C4=CCN(C(=O)O)CC4)cccc32)cc1.

What is the InChIKey of 4-[(1S)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The InChIKey is FCYUSTKUJHGMOL-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-27(2,3)35-25(32)18-7-9-19(10-8-18)29-24(31)23-22-6-4-5-20(21(22)11-14-28-23)17-12-15-30(16-13-17)26(33)34/h4-10,12,23,28H,11,13-16H2,1-3H3,(H,29,31)(H,33,34)/t23-/m0/s1.

What are the key properties of 4-[(1S)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

4-[(1S)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 477.56 g/mol, XLogP of 4.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 175005133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).