tert-butyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

C23H26N4O4 — CID 10550158

IUPACtert-butyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccc3c(c2)CCN(CC(=O)OC(C)(C)C)C3=O)cc1
InChIInChI=1S/C23H26N4O4/c1-23(2,3)31-19(28)13-27-11-10-15-12-16(6-9-18(15)22(27)30)21(29)26-17-7-4-14(5-8-17)20(24)25/h4-9,12H,10-11,13H2,1-3H3,(H3,24,25)(H,26,29)
InChIKeyZRVMLAFPPKKCNG-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.56
Rot. Bonds5

About tert-butyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

tert-butyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (PubChem CID 10550158) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is tert-butyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
PubChem CID10550158
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Nametert-butyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccc3c(c2)CCN(CC(=O)OC(C)(C)C)C3=O)cc1
InChIInChI=1S/C23H26N4O4/c1-23(2,3)31-19(28)13-27-11-10-15-12-16(6-9-18(15)22(27)30)21(29)26-17-7-4-14(5-8-17)20(24)25/h4-9,12H,10-11,13H2,1-3H3,(H3,24,25)(H,26,29)
InChIKeyZRVMLAFPPKKCNG-UHFFFAOYSA-N
XLogP2.56
TPSA125.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.56
H-Bond Donors ≤ 53
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

2-[6-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
CID 23377828
tert-butyl 2-[6-[2-(4-carbamothioylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10574157
2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 19048934
ditert-butyl (2S)-2-[[3-[(4-carbamimidoylphenyl)carbamoyl]phenyl]sulfonylamino]pentanedioate
CID 59895987
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylcarbamoyl]benzoic acid
CID 22626139
tert-butyl 2-[7-[[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate
CID 10577968
tert-butyl 6-[(4-aminophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90105359
2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid
CID 67707227
2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid
CID 70085230
methyl 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydronaphthalen-2-yl]acetate
CID 22370395
2-[6-[2-(3-carbamimidoylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
CID 15483872
N-(4-carbamimidoylphenyl)naphthalene-2-carboxamide
CID 151305092

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The IUPAC name of tert-butyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (CID 10550158) is tert-butyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is [H]/N=C(\N)c1ccc(NC(=O)c2ccc3c(c2)CCN(CC(=O)OC(C)(C)C)C3=O)cc1.
What is the InChIKey of tert-butyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The InChIKey is ZRVMLAFPPKKCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-23(2,3)31-19(28)13-27-11-10-15-12-16(6-9-18(15)22(27)30)21(29)26-17-7-4-14(5-8-17)20(24)25/h4-9,12H,10-11,13H2,1-3H3,(H3,24,25)(H,26,29).
What are the key properties of tert-butyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
tert-butyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate has a molecular weight of 422.49 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is sourced from PubChem (CID 10550158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).