(3S)-2-[(2S)-2-(3-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C32H33NO6 — CID 146505370

About (3S)-2-[(2S)-2-(3-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2S)-2-(3-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 146505370) has the molecular formula C32H33NO6 and a molecular weight of 527.62 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-(3-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-[(2S)-2-(3-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 146505370
• Molecular Formula: C32H33NO6
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.23
• IUPAC Name: (3S)-2-[(2S)-2-(3-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@@H](OC1CC3CC3C1)c1ccccc1)C2
• InChI: InChI=1S/C32H33NO6/c1-37-28-13-12-22-18-33(27(32(35)36)17-26(22)30(28)38-19-20-8-4-2-5-9-20)31(34)29(21-10-6-3-7-11-21)39-25-15-23-14-24(23)16-25/h2-13,23-25,27,29H,14-19H2,1H3,(H,35,36)/t23?,24?,25?,27-,29-/m0/s1
• InChIKey: MUULMRBAOKUCES-BVKLZXPISA-N
• XLogP: 5.17
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-(3-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3S)-2-[(2S)-2-(3-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 146505370) is (3S)-2-[(2S)-2-(3-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3S)-2-[(2S)-2-(3-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S)-2-[(2S)-2-(3-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@@H](OC1CC3CC3C1)c1ccccc1)C2.

What is the InChIKey of (3S)-2-[(2S)-2-(3-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is MUULMRBAOKUCES-BVKLZXPISA-N. The full InChI is InChI=1S/C32H33NO6/c1-37-28-13-12-22-18-33(27(32(35)36)17-26(22)30(28)38-19-20-8-4-2-5-9-20)31(34)29(21-10-6-3-7-11-21)39-25-15-23-14-24(23)16-25/h2-13,23-25,27,29H,14-19H2,1H3,(H,35,36)/t23?,24?,25?,27-,29-/m0/s1.

What are the key properties of (3S)-2-[(2S)-2-(3-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3S)-2-[(2S)-2-(3-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 527.62 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2S)-2-(3-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 146505370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).