potassium 2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

C32H28KNO5 — CID 74086341

IUPACpotassium 2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOc1ccc2c(c1OCc1ccccc1)CC(C(=O)[O-])N(C(=O)C(c1ccccc1)c1ccccc1)C2.[K+]
InChIInChI=1S/C32H29NO5.K/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22;/h2-18,27,29H,19-21H2,1H3,(H,35,36);/q;+1/p-1
InChIKeyRLSOKDGLOZEQNE-UHFFFAOYSA-M
MW545.68 g/mol
LogP1.11
Rot. Bonds8

About potassium 2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

potassium 2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 74086341) has the molecular formula C32H28KNO5 and a molecular weight of 545.68 g/mol. Its IUPAC name is potassium 2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namepotassium 2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID74086341
Molecular FormulaC32H28KNO5
Molecular Weight545.68 g/mol
Exact Mass545.16
IUPAC Namepotassium 2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOc1ccc2c(c1OCc1ccccc1)CC(C(=O)[O-])N(C(=O)C(c1ccccc1)c1ccccc1)C2.[K+]
InChIInChI=1S/C32H29NO5.K/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22;/h2-18,27,29H,19-21H2,1H3,(H,35,36);/q;+1/p-1
InChIKeyRLSOKDGLOZEQNE-UHFFFAOYSA-M
XLogP1.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22402458
(3S)-5-[(4-carboxyphenyl)methoxy]-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 67738922
disodium;(3S)-2-(2,2-diphenylacetyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate;(3S)-2-(2,2-diphenylacetyl)-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;methanol
CID 160776955
(3S)-6-methoxy-2-[(2S)-2-phenoxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505393
(3S)-2-[(2R)-2-(cyclopentylamino)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505405
(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
(3R)-2-[(2R)-2-(3-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505364
(3S)-2-(2-butoxy-2-phenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505659
(3S)-6-methoxy-5-phenylmethoxy-2-[2-phenyl-2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505648
(3S)-2-[(2R)-2-(2-fluorophenoxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505266
(3R)-6-methoxy-2-[(2R)-2-(oxetan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505213
(3R)-2-(2,2-diphenylacetyl)-6-(hydroxymethyl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58066068

Frequently Asked Questions

What is the IUPAC name of potassium 2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of potassium 2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 74086341) is potassium 2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for potassium 2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for potassium 2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is COc1ccc2c(c1OCc1ccccc1)CC(C(=O)[O-])N(C(=O)C(c1ccccc1)c1ccccc1)C2.[K+].
What is the InChIKey of potassium 2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is RLSOKDGLOZEQNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H29NO5.K/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22;/h2-18,27,29H,19-21H2,1H3,(H,35,36);/q;+1/p-1.
What are the key properties of potassium 2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
potassium 2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 545.68 g/mol, XLogP of 1.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 74086341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).