(3S)-2-(2-butoxy-2-phenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C30H33NO6 — CID 146505659

About (3S)-2-(2-butoxy-2-phenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-(2-butoxy-2-phenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 146505659) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is (3S)-2-(2-butoxy-2-phenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-(2-butoxy-2-phenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 146505659
• Molecular Formula: C30H33NO6
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.23
• IUPAC Name: (3S)-2-(2-butoxy-2-phenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: CCCCOC(C(=O)N1Cc2ccc(OC)c(OCc3ccccc3)c2C[C@H]1C(=O)O)c1ccccc1
• InChI: InChI=1S/C30H33NO6/c1-3-4-17-36-27(22-13-9-6-10-14-22)29(32)31-19-23-15-16-26(35-2)28(24(23)18-25(31)30(33)34)37-20-21-11-7-5-8-12-21/h5-16,25,27H,3-4,17-20H2,1-2H3,(H,33,34)/t25-,27?/m0/s1
• InChIKey: SVCZBSNQCDVRSD-PVCWFJFTSA-N
• XLogP: 5.17
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(2-butoxy-2-phenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3S)-2-(2-butoxy-2-phenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 146505659) is (3S)-2-(2-butoxy-2-phenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3S)-2-(2-butoxy-2-phenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S)-2-(2-butoxy-2-phenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCCCOC(C(=O)N1Cc2ccc(OC)c(OCc3ccccc3)c2C[C@H]1C(=O)O)c1ccccc1.

What is the InChIKey of (3S)-2-(2-butoxy-2-phenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is SVCZBSNQCDVRSD-PVCWFJFTSA-N. The full InChI is InChI=1S/C30H33NO6/c1-3-4-17-36-27(22-13-9-6-10-14-22)29(32)31-19-23-15-16-26(35-2)28(24(23)18-25(31)30(33)34)37-20-21-11-7-5-8-12-21/h5-16,25,27H,3-4,17-20H2,1-2H3,(H,33,34)/t25-,27?/m0/s1.

What are the key properties of (3S)-2-(2-butoxy-2-phenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3S)-2-(2-butoxy-2-phenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 503.60 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-(2-butoxy-2-phenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 146505659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).