(3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid

C29H29NO3 — CID 86279827

About (3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 86279827) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is (3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
• PubChem CID: 86279827
• Molecular Formula: C29H29NO3
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.21
• IUPAC Name: (3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
• SMILES: CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCc4ccccc4C3)cc2)cc1
• InChI: InChI=1S/C29H29NO3/c1-2-5-26(18-29(31)32)25-12-14-28(15-13-25)33-21-23-10-8-22(9-11-23)19-30-17-16-24-6-3-4-7-27(24)20-30/h3-4,6-15,26H,16-21H2,1H3,(H,31,32)/t26-/m0/s1
• InChIKey: ZVVMZGOYSQGIEA-SANMLTNESA-N
• XLogP: 5.41
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?

The IUPAC name of (3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 86279827) is (3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid.

What is the SMILES notation for (3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?

The canonical SMILES for (3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCc4ccccc4C3)cc2)cc1.

What is the InChIKey of (3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?

The InChIKey is ZVVMZGOYSQGIEA-SANMLTNESA-N. The full InChI is InChI=1S/C29H29NO3/c1-2-5-26(18-29(31)32)25-12-14-28(15-13-25)33-21-23-10-8-22(9-11-23)19-30-17-16-24-6-3-4-7-27(24)20-30/h3-4,6-15,26H,16-21H2,1H3,(H,31,32)/t26-/m0/s1.

What are the key properties of (3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?

(3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 439.56 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 86279827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).