(3R)-2-(2,2-diphenylacetyl)-6-(hydroxymethyl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C32H29NO5 — CID 58066068

IUPAC(3R)-2-(2,2-diphenylacetyl)-6-(hydroxymethyl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2c(ccc(CO)c2OCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29NO5/c34-20-26-17-16-25-19-33(31(35)29(23-12-6-2-7-13-23)24-14-8-3-9-15-24)28(32(36)37)18-27(25)30(26)38-21-22-10-4-1-5-11-22/h1-17,28-29,34H,18-21H2,(H,36,37)/t28-/m1/s1
InChIKeyCROCFMLNNMCZRJ-MUUNZHRXSA-N
MW507.59 g/mol
LogP4.93
Rot. Bonds8

About (3R)-2-(2,2-diphenylacetyl)-6-(hydroxymethyl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-(2,2-diphenylacetyl)-6-(hydroxymethyl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 58066068) has the molecular formula C32H29NO5 and a molecular weight of 507.59 g/mol. Its IUPAC name is (3R)-2-(2,2-diphenylacetyl)-6-(hydroxymethyl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(2,2-diphenylacetyl)-6-(hydroxymethyl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID58066068
Molecular FormulaC32H29NO5
Molecular Weight507.59 g/mol
Exact Mass507.20
IUPAC Name(3R)-2-(2,2-diphenylacetyl)-6-(hydroxymethyl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2c(ccc(CO)c2OCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29NO5/c34-20-26-17-16-25-19-33(31(35)29(23-12-6-2-7-13-23)24-14-8-3-9-15-24)28(32(36)37)18-27(25)30(26)38-21-22-10-4-1-5-11-22/h1-17,28-29,34H,18-21H2,(H,36,37)/t28-/m1/s1
InChIKeyCROCFMLNNMCZRJ-MUUNZHRXSA-N
XLogP4.93
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2,2-diphenylacetyl)-6-(hydroxymethyl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(2,2-diphenylacetyl)-6-(hydroxymethyl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 58066068) is (3R)-2-(2,2-diphenylacetyl)-6-(hydroxymethyl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(2,2-diphenylacetyl)-6-(hydroxymethyl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(2,2-diphenylacetyl)-6-(hydroxymethyl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@H]1Cc2c(ccc(CO)c2OCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R)-2-(2,2-diphenylacetyl)-6-(hydroxymethyl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is CROCFMLNNMCZRJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H29NO5/c34-20-26-17-16-25-19-33(31(35)29(23-12-6-2-7-13-23)24-14-8-3-9-15-24)28(32(36)37)18-27(25)30(26)38-21-22-10-4-1-5-11-22/h1-17,28-29,34H,18-21H2,(H,36,37)/t28-/m1/s1.
What are the key properties of (3R)-2-(2,2-diphenylacetyl)-6-(hydroxymethyl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-(2,2-diphenylacetyl)-6-(hydroxymethyl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 507.59 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(2,2-diphenylacetyl)-6-(hydroxymethyl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 58066068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).