ethyl (3S)-6-methoxy-2-[(2S)-2-naphthalen-2-yloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

C38H35NO6 — CID 146505894

About ethyl (3S)-6-methoxy-2-[(2S)-2-naphthalen-2-yloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethyl (3S)-6-methoxy-2-[(2S)-2-naphthalen-2-yloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 146505894) has the molecular formula C38H35NO6 and a molecular weight of 601.70 g/mol. Its IUPAC name is ethyl (3S)-6-methoxy-2-[(2S)-2-naphthalen-2-yloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-6-methoxy-2-[(2S)-2-naphthalen-2-yloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 146505894
• Molecular Formula: C38H35NO6
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.25
• IUPAC Name: ethyl (3S)-6-methoxy-2-[(2S)-2-naphthalen-2-yloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1Cc2c(ccc(OC)c2OCc2ccccc2)CN1C(=O)[C@@H](Oc1ccc2ccccc2c1)c1ccccc1
• InChI: InChI=1S/C38H35NO6/c1-3-43-38(41)33-23-32-30(19-21-34(42-2)36(32)44-25-26-12-6-4-7-13-26)24-39(33)37(40)35(28-15-8-5-9-16-28)45-31-20-18-27-14-10-11-17-29(27)22-31/h4-22,33,35H,3,23-25H2,1-2H3/t33-,35-/m0/s1
• InChIKey: VHLHAAJMBOUXIW-LRHLLKFHSA-N
• XLogP: 7.06
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-6-methoxy-2-[(2S)-2-naphthalen-2-yloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of ethyl (3S)-6-methoxy-2-[(2S)-2-naphthalen-2-yloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 146505894) is ethyl (3S)-6-methoxy-2-[(2S)-2-naphthalen-2-yloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for ethyl (3S)-6-methoxy-2-[(2S)-2-naphthalen-2-yloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for ethyl (3S)-6-methoxy-2-[(2S)-2-naphthalen-2-yloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)[C@@H]1Cc2c(ccc(OC)c2OCc2ccccc2)CN1C(=O)[C@@H](Oc1ccc2ccccc2c1)c1ccccc1.

What is the InChIKey of ethyl (3S)-6-methoxy-2-[(2S)-2-naphthalen-2-yloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is VHLHAAJMBOUXIW-LRHLLKFHSA-N. The full InChI is InChI=1S/C38H35NO6/c1-3-43-38(41)33-23-32-30(19-21-34(42-2)36(32)44-25-26-12-6-4-7-13-26)24-39(33)37(40)35(28-15-8-5-9-16-28)45-31-20-18-27-14-10-11-17-29(27)22-31/h4-22,33,35H,3,23-25H2,1-2H3/t33-,35-/m0/s1.

What are the key properties of ethyl (3S)-6-methoxy-2-[(2S)-2-naphthalen-2-yloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?

ethyl (3S)-6-methoxy-2-[(2S)-2-naphthalen-2-yloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 601.70 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-6-methoxy-2-[(2S)-2-naphthalen-2-yloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 146505894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).