6,8-dimethoxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]isoquinoline-4-carboxylic acid

C18H22N2O6 — CID 59341098

IUPAC6,8-dimethoxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]isoquinoline-4-carboxylic acid
SMILESCOc1cc(OC)c2c(CNC(=O)OC(C)(C)C)ncc(C(=O)O)c2c1
InChIInChI=1S/C18H22N2O6/c1-18(2,3)26-17(23)20-9-13-15-11(12(8-19-13)16(21)22)6-10(24-4)7-14(15)25-5/h6-8H,9H2,1-5H3,(H,20,23)(H,21,22)
InChIKeyKAVKKIGBFJLFOP-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.97
Rot. Bonds5

About 6,8-dimethoxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]isoquinoline-4-carboxylic acid

6,8-dimethoxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]isoquinoline-4-carboxylic acid (PubChem CID 59341098) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is 6,8-dimethoxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6,8-dimethoxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]isoquinoline-4-carboxylic acid
PubChem CID59341098
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name6,8-dimethoxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]isoquinoline-4-carboxylic acid
SMILESCOc1cc(OC)c2c(CNC(=O)OC(C)(C)C)ncc(C(=O)O)c2c1
InChIInChI=1S/C18H22N2O6/c1-18(2,3)26-17(23)20-9-13-15-11(12(8-19-13)16(21)22)6-10(24-4)7-14(15)25-5/h6-8H,9H2,1-5H3,(H,20,23)(H,21,22)
InChIKeyKAVKKIGBFJLFOP-UHFFFAOYSA-N
XLogP2.97
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6,8-dimethoxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]isoquinoline-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[[4-[benzyl(methyl)carbamoyl]-6,8-dimethoxyisoquinolin-1-yl]methyl]carbamate
CID 68614645
tert-butyl N-[[6,8-dimethoxy-4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]isoquinolin-1-yl]methyl]carbamate
CID 59341077
tert-butyl N-[[4-[ethyl(methoxy)carbamoyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate
CID 87515439
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate
CID 141101320
tert-butyl N-[[3-(methoxymethyl)-5-methyl-2-pyridinyl]methyl]carbamate
CID 144897825
tert-butyl N-[(4-methoxy-2-phenylmethoxyphenyl)methyl]carbamate
CID 68795475
4-methoxy-2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoic acid
CID 69446450
tert-butyl N-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103641097
tert-butyl N-[[4-[2-[benzyl(methyl)amino]-2-oxoethyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate
CID 68613397
2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid
CID 171885455

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethoxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]isoquinoline-4-carboxylic acid?
The IUPAC name of 6,8-dimethoxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]isoquinoline-4-carboxylic acid (CID 59341098) is 6,8-dimethoxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 6,8-dimethoxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]isoquinoline-4-carboxylic acid?
The canonical SMILES for 6,8-dimethoxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]isoquinoline-4-carboxylic acid is COc1cc(OC)c2c(CNC(=O)OC(C)(C)C)ncc(C(=O)O)c2c1.
What is the InChIKey of 6,8-dimethoxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]isoquinoline-4-carboxylic acid?
The InChIKey is KAVKKIGBFJLFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-18(2,3)26-17(23)20-9-13-15-11(12(8-19-13)16(21)22)6-10(24-4)7-14(15)25-5/h6-8H,9H2,1-5H3,(H,20,23)(H,21,22).
What are the key properties of 6,8-dimethoxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]isoquinoline-4-carboxylic acid?
6,8-dimethoxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]isoquinoline-4-carboxylic acid has a molecular weight of 362.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethoxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 59341098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).