(4R)-4-hydroxy-1-[2-methoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one

C27H32N2O5 — CID 159421018

About (4R)-4-hydroxy-1-[2-methoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one

(4R)-4-hydroxy-1-[2-methoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one (PubChem CID 159421018) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is (4R)-4-hydroxy-1-[2-methoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one.

Molecular Properties

• Compound Name: (4R)-4-hydroxy-1-[2-methoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one
• PubChem CID: 159421018
• Molecular Formula: C27H32N2O5
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.23
• IUPAC Name: (4R)-4-hydroxy-1-[2-methoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one
• SMILES: COc1cc(C(=O)N2C3CCC2COC3)ccc1C(=O)CC[C@@H](O)[C@@H]1Cc2ccccc2CN1
• InChI: InChI=1S/C27H32N2O5/c1-33-26-13-18(27(32)29-20-7-8-21(29)16-34-15-20)6-9-22(26)24(30)10-11-25(31)23-12-17-4-2-3-5-19(17)14-28-23/h2-6,9,13,20-21,23,25,28,31H,7-8,10-12,14-16H2,1H3/t20?,21?,23-,25+/m0/s1
• InChIKey: LPTNLUNPQKRNKZ-FZRLKURHSA-N
• XLogP: 2.74
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-1-[2-methoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one?

The IUPAC name of (4R)-4-hydroxy-1-[2-methoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one (CID 159421018) is (4R)-4-hydroxy-1-[2-methoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one.

What is the SMILES notation for (4R)-4-hydroxy-1-[2-methoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one?

The canonical SMILES for (4R)-4-hydroxy-1-[2-methoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one is COc1cc(C(=O)N2C3CCC2COC3)ccc1C(=O)CC[C@@H](O)[C@@H]1Cc2ccccc2CN1.

What is the InChIKey of (4R)-4-hydroxy-1-[2-methoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one?

The InChIKey is LPTNLUNPQKRNKZ-FZRLKURHSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-33-26-13-18(27(32)29-20-7-8-21(29)16-34-15-20)6-9-22(26)24(30)10-11-25(31)23-12-17-4-2-3-5-19(17)14-28-23/h2-6,9,13,20-21,23,25,28,31H,7-8,10-12,14-16H2,1H3/t20?,21?,23-,25+/m0/s1.

What are the key properties of (4R)-4-hydroxy-1-[2-methoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one?

(4R)-4-hydroxy-1-[2-methoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one has a molecular weight of 464.56 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-hydroxy-1-[2-methoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one is sourced from PubChem (CID 159421018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).