3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(2-methoxyethoxy)propanoic acid

C23H27N3O6 — CID 23377873

IUPAC3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(2-methoxyethoxy)propanoic acid
SMILES[H]/N=C(\N)c1ccc(COc2ccc3c(c2)CCN(C(CC(=O)O)OCCOC)C3=O)cc1
InChIInChI=1S/C23H27N3O6/c1-30-10-11-31-20(13-21(27)28)26-9-8-17-12-18(6-7-19(17)23(26)29)32-14-15-2-4-16(5-3-15)22(24)25/h2-7,12,20H,8-11,13-14H2,1H3,(H3,24,25)(H,27,28)
InChIKeyOLCWKKXIINZTLA-UHFFFAOYSA-N
MW441.48 g/mol
LogP2.01
Rot. Bonds11

About 3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(2-methoxyethoxy)propanoic acid

3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(2-methoxyethoxy)propanoic acid (PubChem CID 23377873) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is 3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(2-methoxyethoxy)propanoic acid.

Molecular Properties

Compound Name3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(2-methoxyethoxy)propanoic acid
PubChem CID23377873
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(2-methoxyethoxy)propanoic acid
SMILES[H]/N=C(\N)c1ccc(COc2ccc3c(c2)CCN(C(CC(=O)O)OCCOC)C3=O)cc1
InChIInChI=1S/C23H27N3O6/c1-30-10-11-31-20(13-21(27)28)26-9-8-17-12-18(6-7-19(17)23(26)29)32-14-15-2-4-16(5-3-15)22(24)25/h2-7,12,20H,8-11,13-14H2,1H3,(H3,24,25)(H,27,28)
InChIKeyOLCWKKXIINZTLA-UHFFFAOYSA-N
XLogP2.01
TPSA135.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-(methylamino)-4-oxobutanoic acid
CID 15483868
4-[[2-(6-ethoxyhexan-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]benzenecarboximidamide
CID 54381908
ethyl 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate
CID 69035867
3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-ethoxyhexanoic acid
CID 69037843
3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]nonanoic acid
CID 69038933
(2S)-2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
CID 69038301
4-[[3-[(4-carbamimidoylphenyl)methoxy]-5-methoxyphenoxy]methyl]benzenecarboximidamide
CID 156508325
butyl 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoate
CID 152590410
ethyl 2-[7-[(4-carbamimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 10808900
2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[(E)-2-(4-carbamimidoylphenyl)ethenyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2-[6-[(4-carbamimidoylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[[4-[(diaminomethylideneamino)methyl]phenyl]methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;6-ethoxy-3-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]hexanoic acid;2-[6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 158543629
4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid
CID 161142921

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(2-methoxyethoxy)propanoic acid?
The IUPAC name of 3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(2-methoxyethoxy)propanoic acid (CID 23377873) is 3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(2-methoxyethoxy)propanoic acid.
What is the SMILES notation for 3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(2-methoxyethoxy)propanoic acid?
The canonical SMILES for 3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(2-methoxyethoxy)propanoic acid is [H]/N=C(\N)c1ccc(COc2ccc3c(c2)CCN(C(CC(=O)O)OCCOC)C3=O)cc1.
What is the InChIKey of 3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(2-methoxyethoxy)propanoic acid?
The InChIKey is OLCWKKXIINZTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-30-10-11-31-20(13-21(27)28)26-9-8-17-12-18(6-7-19(17)23(26)29)32-14-15-2-4-16(5-3-15)22(24)25/h2-7,12,20H,8-11,13-14H2,1H3,(H3,24,25)(H,27,28).
What are the key properties of 3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(2-methoxyethoxy)propanoic acid?
3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(2-methoxyethoxy)propanoic acid has a molecular weight of 441.48 g/mol, XLogP of 2.01, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(2-methoxyethoxy)propanoic acid is sourced from PubChem (CID 23377873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).