ethyl (3S)-6-methyl-2-[2-(1-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

C34H39NO5 — CID 162198412

About ethyl (3S)-6-methyl-2-[2-(1-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethyl (3S)-6-methyl-2-[2-(1-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 162198412) has the molecular formula C34H39NO5 and a molecular weight of 541.69 g/mol. Its IUPAC name is ethyl (3S)-6-methyl-2-[2-(1-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-6-methyl-2-[2-(1-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 162198412
• Molecular Formula: C34H39NO5
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.28
• IUPAC Name: ethyl (3S)-6-methyl-2-[2-(1-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1Cc2c(ccc(C)c2OCc2ccccc2)CN1C(=O)C(OC1(C)CCCC1)c1ccccc1
• InChI: InChI=1S/C34H39NO5/c1-4-38-33(37)29-21-28-27(18-17-24(2)30(28)39-23-25-13-7-5-8-14-25)22-35(29)32(36)31(26-15-9-6-10-16-26)40-34(3)19-11-12-20-34/h5-10,13-18,29,31H,4,11-12,19-23H2,1-3H3/t29-,31?/m0/s1
• InChIKey: ZRGIDBILQSFOOL-QHSFNAQHSA-N
• XLogP: 6.48
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-6-methyl-2-[2-(1-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 162198412) is ethyl (3S)-6-methyl-2-[2-(1-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

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

The canonical SMILES for ethyl (3S)-6-methyl-2-[2-(1-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)[C@@H]1Cc2c(ccc(C)c2OCc2ccccc2)CN1C(=O)C(OC1(C)CCCC1)c1ccccc1.

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

The InChIKey is ZRGIDBILQSFOOL-QHSFNAQHSA-N. The full InChI is InChI=1S/C34H39NO5/c1-4-38-33(37)29-21-28-27(18-17-24(2)30(28)39-23-25-13-7-5-8-14-25)22-35(29)32(36)31(26-15-9-6-10-16-26)40-34(3)19-11-12-20-34/h5-10,13-18,29,31H,4,11-12,19-23H2,1-3H3/t29-,31?/m0/s1.

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

ethyl (3S)-6-methyl-2-[2-(1-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 541.69 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-6-methyl-2-[2-(1-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 162198412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).