2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid

C33H35NO9 — CID 139824045

IUPAC2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid
SMILESCOc1cc(-c2c(C(=O)O)n(CCC(=O)OC(C)(C)C)c(=O)c3cc(OCc4ccccc4)ccc23)cc(OC)c1OC
InChIInChI=1S/C33H35NO9/c1-33(2,3)43-27(35)14-15-34-29(32(37)38)28(21-16-25(39-4)30(41-6)26(17-21)40-5)23-13-12-22(18-24(23)31(34)36)42-19-20-10-8-7-9-11-20/h7-13,16-18H,14-15,19H2,1-6H3,(H,37,38)
InChIKeyFYSWDQRMIWYYGT-UHFFFAOYSA-N
MW589.64 g/mol
LogP5.70
Rot. Bonds11

About 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid

2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid (PubChem CID 139824045) has the molecular formula C33H35NO9 and a molecular weight of 589.64 g/mol. Its IUPAC name is 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid
PubChem CID139824045
Molecular FormulaC33H35NO9
Molecular Weight589.64 g/mol
Exact Mass589.23
IUPAC Name2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid
SMILESCOc1cc(-c2c(C(=O)O)n(CCC(=O)OC(C)(C)C)c(=O)c3cc(OCc4ccccc4)ccc23)cc(OC)c1OC
InChIInChI=1S/C33H35NO9/c1-33(2,3)43-27(35)14-15-34-29(32(37)38)28(21-16-25(39-4)30(41-6)26(17-21)40-5)23-13-12-22(18-24(23)31(34)36)42-19-20-10-8-7-9-11-20/h7-13,16-18H,14-15,19H2,1-6H3,(H,37,38)
InChIKeyFYSWDQRMIWYYGT-UHFFFAOYSA-N
XLogP5.70
TPSA122.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.64
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

methyl 2-morpholin-4-yl-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18398872
tert-butyl N-[4-[3-carbamoyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]carbamate
CID 10919391
[4-[3-carboxy-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]azanium chloride
CID 11050209
methyl 7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-2-(2-methoxyethyl)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 139824002
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-8-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399182
methyl 2-(4-aminophenyl)-7-[[4-(hydroxymethyl)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
CID 18399369
methyl 2-(4-aminophenyl)-7-[(3-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399307
2-phenyl-5-phenylmethoxy-3-(3,4,5-trimethoxyphenyl)-1-benzofuran
CID 102296681
(4-phenylmethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 8019810
3-methoxy-1-methyl-4,7-bis(phenylmethoxy)quinolin-2-one
CID 139718000
methyl 4-[4-(aminomethyl)phenyl]-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinoline-3-carboxylate
CID 175372883
benzyl 3-[5,7-dimethoxy-3-(4-methoxyphenyl)-2-oxoquinolin-1-yl]propanoate
CID 10972777

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid (CID 139824045) is 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid is COc1cc(-c2c(C(=O)O)n(CCC(=O)OC(C)(C)C)c(=O)c3cc(OCc4ccccc4)ccc23)cc(OC)c1OC.
What is the InChIKey of 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid?
The InChIKey is FYSWDQRMIWYYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO9/c1-33(2,3)43-27(35)14-15-34-29(32(37)38)28(21-16-25(39-4)30(41-6)26(17-21)40-5)23-13-12-22(18-24(23)31(34)36)42-19-20-10-8-7-9-11-20/h7-13,16-18H,14-15,19H2,1-6H3,(H,37,38).
What are the key properties of 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid?
2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid has a molecular weight of 589.64 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 139824045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).