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

C22H24N4O5 — CID 15483868

IUPAC3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-(methylamino)-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(COc2ccc3c(c2)CCN(C(CC(=O)O)C(=O)NC)C3=O)cc1
InChIInChI=1S/C22H24N4O5/c1-25-21(29)18(11-19(27)28)26-9-8-15-10-16(6-7-17(15)22(26)30)31-12-13-2-4-14(5-3-13)20(23)24/h2-7,10,18H,8-9,11-12H2,1H3,(H3,23,24)(H,25,29)(H,27,28)
InChIKeyJFEPQZQWFBIQAV-UHFFFAOYSA-N
MW424.46 g/mol
LogP1.14
Rot. Bonds8

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

3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-(methylamino)-4-oxobutanoic acid (PubChem CID 15483868) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-(methylamino)-4-oxobutanoic acid
PubChem CID15483868
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-(methylamino)-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(COc2ccc3c(c2)CCN(C(CC(=O)O)C(=O)NC)C3=O)cc1
InChIInChI=1S/C22H24N4O5/c1-25-21(29)18(11-19(27)28)26-9-8-15-10-16(6-7-17(15)22(26)30)31-12-13-2-4-14(5-3-13)20(23)24/h2-7,10,18H,8-9,11-12H2,1H3,(H3,23,24)(H,25,29)(H,27,28)
InChIKeyJFEPQZQWFBIQAV-UHFFFAOYSA-N
XLogP1.14
TPSA145.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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]-3-(2-methoxyethoxy)propanoic acid
CID 23377873
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
(2S)-2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
CID 69038301
3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]nonanoic acid
CID 69038933
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid
CID 161142921
3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-ethoxyhexanoic acid
CID 69037843
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
N-[1-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propan-2-yl]acetamide
CID 57280943
2-[7-[(4-carbamimidoylphenyl)methoxy]-1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid
CID 70066192

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-(methylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-(methylamino)-4-oxobutanoic acid (CID 15483868) is 3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-(methylamino)-4-oxobutanoic acid is [H]/N=C(\N)c1ccc(COc2ccc3c(c2)CCN(C(CC(=O)O)C(=O)NC)C3=O)cc1.
What is the InChIKey of 3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-(methylamino)-4-oxobutanoic acid?
The InChIKey is JFEPQZQWFBIQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-25-21(29)18(11-19(27)28)26-9-8-15-10-16(6-7-17(15)22(26)30)31-12-13-2-4-14(5-3-13)20(23)24/h2-7,10,18H,8-9,11-12H2,1H3,(H3,23,24)(H,25,29)(H,27,28).
What are the key properties of 3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-(methylamino)-4-oxobutanoic acid?
3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-(methylamino)-4-oxobutanoic acid has a molecular weight of 424.46 g/mol, XLogP of 1.14, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 15483868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).