potassium 2-phenylmethoxycarbonyl-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C29H25KN2O6 — CID 139844538

IUPACpotassium 2-phenylmethoxycarbonyl-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C([O-])C1Cc2ccc(OCCc3coc(-c4ccccc4)n3)cc2CN1C(=O)OCc1ccccc1.[K+]
InChIInChI=1S/C29H26N2O6.K/c32-28(33)26-16-22-11-12-25(35-14-13-24-19-36-27(30-24)21-9-5-2-6-10-21)15-23(22)17-31(26)29(34)37-18-20-7-3-1-4-8-20;/h1-12,15,19,26H,13-14,16-18H2,(H,32,33);/q;+1/p-1
InChIKeyNLAQSWYCUMLCLA-UHFFFAOYSA-M
MW536.63 g/mol
LogP0.78
Rot. Bonds8

About potassium 2-phenylmethoxycarbonyl-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate

potassium 2-phenylmethoxycarbonyl-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 139844538) has the molecular formula C29H25KN2O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is potassium 2-phenylmethoxycarbonyl-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namepotassium 2-phenylmethoxycarbonyl-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID139844538
Molecular FormulaC29H25KN2O6
Molecular Weight536.63 g/mol
Exact Mass536.13
IUPAC Namepotassium 2-phenylmethoxycarbonyl-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C([O-])C1Cc2ccc(OCCc3coc(-c4ccccc4)n3)cc2CN1C(=O)OCc1ccccc1.[K+]
InChIInChI=1S/C29H26N2O6.K/c32-28(33)26-16-22-11-12-25(35-14-13-24-19-36-27(30-24)21-9-5-2-6-10-21)15-23(22)17-31(26)29(34)37-18-20-7-3-1-4-8-20;/h1-12,15,19,26H,13-14,16-18H2,(H,32,33);/q;+1/p-1
InChIKeyNLAQSWYCUMLCLA-UHFFFAOYSA-M
XLogP0.78
TPSA104.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze potassium 2-phenylmethoxycarbonyl-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

calcium bis(2-(3-chlorobenzoyl)-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate)
CID 139844539
(3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10570231
2-phenylmethoxycarbonyl-2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-ium-3-carboxylic acid
CID 54328143
(3S)-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10111117
[(2R)-1-[[3-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carbonyl]oxidanium
CID 145482250
3-[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanehydrazide
CID 67706985
2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15487827
4-[2-[3-(bromomethyl)phenoxy]ethyl]-2-phenyl-1,3-oxazole
CID 18617241
N-methyl-2-[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfanylacetohydrazide
CID 67706926
benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 40548466
(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine
CID 53349166
2-methylsulfonyl-1-[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethanone
CID 59093125

Frequently Asked Questions

What is the IUPAC name of potassium 2-phenylmethoxycarbonyl-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of potassium 2-phenylmethoxycarbonyl-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 139844538) is potassium 2-phenylmethoxycarbonyl-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for potassium 2-phenylmethoxycarbonyl-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for potassium 2-phenylmethoxycarbonyl-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate is O=C([O-])C1Cc2ccc(OCCc3coc(-c4ccccc4)n3)cc2CN1C(=O)OCc1ccccc1.[K+].
What is the InChIKey of potassium 2-phenylmethoxycarbonyl-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is NLAQSWYCUMLCLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H26N2O6.K/c32-28(33)26-16-22-11-12-25(35-14-13-24-19-36-27(30-24)21-9-5-2-6-10-21)15-23(22)17-31(26)29(34)37-18-20-7-3-1-4-8-20;/h1-12,15,19,26H,13-14,16-18H2,(H,32,33);/q;+1/p-1.
What are the key properties of potassium 2-phenylmethoxycarbonyl-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
potassium 2-phenylmethoxycarbonyl-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 536.63 g/mol, XLogP of 0.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-phenylmethoxycarbonyl-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 139844538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).