5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid

C27H34N2O3 — CID 73292216

About 5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid

5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid (PubChem CID 73292216) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
• PubChem CID: 73292216
• Molecular Formula: C27H34N2O3
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.26
• IUPAC Name: 5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
• SMILES: C[C@@H]1CCCN1CCc1ccc(-c2ccc3c(c2)CCN(C(=O)CCCC(=O)O)C3)cc1
• InChI: InChI=1S/C27H34N2O3/c1-20-4-3-15-28(20)16-13-21-7-9-22(10-8-21)23-11-12-25-19-29(17-14-24(25)18-23)26(30)5-2-6-27(31)32/h7-12,18,20H,2-6,13-17,19H2,1H3,(H,31,32)/t20-/m1/s1
• InChIKey: ICLDPGQCTWUOED-HXUWFJFHSA-N
• XLogP: 4.52
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?

The IUPAC name of 5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid (CID 73292216) is 5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?

The canonical SMILES for 5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid is C[C@@H]1CCCN1CCc1ccc(-c2ccc3c(c2)CCN(C(=O)CCCC(=O)O)C3)cc1.

What is the InChIKey of 5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?

The InChIKey is ICLDPGQCTWUOED-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-20-4-3-15-28(20)16-13-21-7-9-22(10-8-21)23-11-12-25-19-29(17-14-24(25)18-23)26(30)5-2-6-27(31)32/h7-12,18,20H,2-6,13-17,19H2,1H3,(H,31,32)/t20-/m1/s1.

What are the key properties of 5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?

5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid has a molecular weight of 434.58 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 73292216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).