4-(4-hydroxypiperidin-1-yl)-2-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid

C29H35N3O6 — CID 134308055

About 4-(4-hydroxypiperidin-1-yl)-2-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid

4-(4-hydroxypiperidin-1-yl)-2-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid (PubChem CID 134308055) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is 4-(4-hydroxypiperidin-1-yl)-2-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-(4-hydroxypiperidin-1-yl)-2-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
• PubChem CID: 134308055
• Molecular Formula: C29H35N3O6
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.25
• IUPAC Name: 4-(4-hydroxypiperidin-1-yl)-2-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
• SMILES: O=C(CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(CCN1CCC(O)CC1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C29H35N3O6/c33-23-12-15-31(16-13-23)17-14-24(29(37)38)30-28(36)25-18-21-8-4-5-9-22(21)19-32(25)27(35)11-10-26(34)20-6-2-1-3-7-20/h1-9,23-25,33H,10-19H2,(H,30,36)(H,37,38)/t24?,25-/m0/s1
• InChIKey: CWTUYGPJHHZLCR-BBMPLOMVSA-N
• XLogP: 2.02
• TPSA: 127.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxypiperidin-1-yl)-2-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid?

The IUPAC name of 4-(4-hydroxypiperidin-1-yl)-2-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid (CID 134308055) is 4-(4-hydroxypiperidin-1-yl)-2-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid.

What is the SMILES notation for 4-(4-hydroxypiperidin-1-yl)-2-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid?

The canonical SMILES for 4-(4-hydroxypiperidin-1-yl)-2-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid is O=C(CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(CCN1CCC(O)CC1)C(=O)O)c1ccccc1.

What is the InChIKey of 4-(4-hydroxypiperidin-1-yl)-2-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid?

The InChIKey is CWTUYGPJHHZLCR-BBMPLOMVSA-N. The full InChI is InChI=1S/C29H35N3O6/c33-23-12-15-31(16-13-23)17-14-24(29(37)38)30-28(36)25-18-21-8-4-5-9-22(21)19-32(25)27(35)11-10-26(34)20-6-2-1-3-7-20/h1-9,23-25,33H,10-19H2,(H,30,36)(H,37,38)/t24?,25-/m0/s1.

What are the key properties of 4-(4-hydroxypiperidin-1-yl)-2-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid?

4-(4-hydroxypiperidin-1-yl)-2-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid has a molecular weight of 521.61 g/mol, XLogP of 2.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-hydroxypiperidin-1-yl)-2-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 134308055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).