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(3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C33H31NO6 — CID 159519328

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc(O[C@H](C(=O)N2Cc3ccc(C)c(OCc4ccccc4)c3C[C@H]2C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C33H31NO6/c1-22-13-14-25-20-34(29(33(36)37)19-28(25)30(22)39-21-23-9-5-3-6-10-23)32(35)31(24-11-7-4-8-12-24)40-27-17-15-26(38-2)16-18-27/h3-18,29,31H,19-21H2,1-2H3,(H,36,37)/t29-,31-/m0/s1
InChIKeyMBPLHMCZVLCPQY-SMCANUKXSA-N
MW537.61 g/mol
LogP5.74
Rot. Bonds9

About (3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 159519328) has the molecular formula C33H31NO6 and a molecular weight of 537.61 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID159519328
Molecular FormulaC33H31NO6
Molecular Weight537.61 g/mol
Exact Mass537.22
IUPAC Name(3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc(O[C@H](C(=O)N2Cc3ccc(C)c(OCc4ccccc4)c3C[C@H]2C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C33H31NO6/c1-22-13-14-25-20-34(29(33(36)37)19-28(25)30(22)39-21-23-9-5-3-6-10-23)32(35)31(24-11-7-4-8-12-24)40-27-17-15-26(38-2)16-18-27/h3-18,29,31H,19-21H2,1-2H3,(H,36,37)/t29-,31-/m0/s1
InChIKeyMBPLHMCZVLCPQY-SMCANUKXSA-N
XLogP5.74
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 159519328) is (3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc(O[C@H](C(=O)N2Cc3ccc(C)c(OCc4ccccc4)c3C[C@H]2C(=O)O)c2ccccc2)cc1.
What is the InChIKey of (3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is MBPLHMCZVLCPQY-SMCANUKXSA-N. The full InChI is InChI=1S/C33H31NO6/c1-22-13-14-25-20-34(29(33(36)37)19-28(25)30(22)39-21-23-9-5-3-6-10-23)32(35)31(24-11-7-4-8-12-24)40-27-17-15-26(38-2)16-18-27/h3-18,29,31H,19-21H2,1-2H3,(H,36,37)/t29-,31-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 537.61 g/mol, XLogP of 5.74, 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-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 159519328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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