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

C58H54N2Na2O9 — CID 160776955

IUPACdisodium;(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
SMILESCO.Cc1ccc2c(c1O)C[C@@H](C(=O)[O-])N(C(=O)C(c1ccccc1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)[O-])N(C(=O)C(c1ccccc1)c1ccccc1)C2.[Na+].[Na+]
InChIInChI=1S/C32H29NO4.C25H23NO4.CH4O.2Na/c1-22-17-18-26-20-33(31(34)29(24-13-7-3-8-14-24)25-15-9-4-10-16-25)28(32(35)36)19-27(26)30(22)37-21-23-11-5-2-6-12-23;1-16-12-13-19-15-26(21(25(29)30)14-20(19)23(16)27)24(28)22(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2;;/h2-18,28-29H,19-21H2,1H3,(H,35,36);2-13,21-22,27H,14-15H2,1H3,(H,29,30);2H,1H3;;/q;;;2*+1/p-2/t28-;21-;;;/m00.../s1
InChIKeySABLEJPDGNQVEV-CCYGFHNESA-L
MW969.06 g/mol
LogP0.56
Rot. Bonds11

About 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

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 (PubChem CID 160776955) has the molecular formula C58H54N2Na2O9 and a molecular weight of 969.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedisodium;(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
PubChem CID160776955
Molecular FormulaC58H54N2Na2O9
Molecular Weight969.06 g/mol
Exact Mass968.36
IUPAC Namedisodium;(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
SMILESCO.Cc1ccc2c(c1O)C[C@@H](C(=O)[O-])N(C(=O)C(c1ccccc1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)[O-])N(C(=O)C(c1ccccc1)c1ccccc1)C2.[Na+].[Na+]
InChIInChI=1S/C32H29NO4.C25H23NO4.CH4O.2Na/c1-22-17-18-26-20-33(31(34)29(24-13-7-3-8-14-24)25-15-9-4-10-16-25)28(32(35)36)19-27(26)30(22)37-21-23-11-5-2-6-12-23;1-16-12-13-19-15-26(21(25(29)30)14-20(19)23(16)27)24(28)22(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2;;/h2-18,28-29H,19-21H2,1H3,(H,35,36);2-13,21-22,27H,14-15H2,1H3,(H,29,30);2H,1H3;;/q;;;2*+1/p-2/t28-;21-;;;/m00.../s1
InChIKeySABLEJPDGNQVEV-CCYGFHNESA-L
XLogP0.56
TPSA170.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500969.06
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

potassium 2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 74086341
2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22402458
(3R)-2-(2,2-diphenylacetyl)-6-(hydroxymethyl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58066068
(3S)-2-[(2R)-2-cyclohexyloxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 159198817
(3S)-6-methyl-2-[(2S)-2-(oxetan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 148574368
(3R)-2-[(2S)-2-cyclohexyloxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 159198819
(3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 159519328
(3S)-6-methyl-5-phenylmethoxy-2-[(2S)-2-phenyl-2-thiophen-2-yloxyacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 159070318
(3S)-2-[(2S)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505453
(3S)-5-[(4-carboxyphenyl)methoxy]-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 67738922
(3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 157272057
methyl (3S)-2-(2,2-diphenylacetyl)-5-[3-(4-fluorophenyl)prop-2-ynoxy]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 121354456

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO.Cc1ccc2c(c1O)C[C@@H](C(=O)[O-])N(C(=O)C(c1ccccc1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)[O-])N(C(=O)C(c1ccccc1)c1ccccc1)C2.[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is SABLEJPDGNQVEV-CCYGFHNESA-L. The full InChI is InChI=1S/C32H29NO4.C25H23NO4.CH4O.2Na/c1-22-17-18-26-20-33(31(34)29(24-13-7-3-8-14-24)25-15-9-4-10-16-25)28(32(35)36)19-27(26)30(22)37-21-23-11-5-2-6-12-23;1-16-12-13-19-15-26(21(25(29)30)14-20(19)23(16)27)24(28)22(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2;;/h2-18,28-29H,19-21H2,1H3,(H,35,36);2-13,21-22,27H,14-15H2,1H3,(H,29,30);2H,1H3;;/q;;;2*+1/p-2/t28-;21-;;;/m00.../s1.
What are the key properties of 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?
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 has a molecular weight of 969.06 g/mol, XLogP of 0.56, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160776955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).