benzyl 3-[amino-(3-carbamoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H24N4O4 — CID 66900643

IUPACbenzyl 3-[amino-(3-carbamoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESNC(=O)c1cccc(N(N)C(=O)C2Cc3ccccc3CN2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C25H24N4O4/c26-23(30)19-11-6-12-21(13-19)29(27)24(31)22-14-18-9-4-5-10-20(18)15-28(22)25(32)33-16-17-7-2-1-3-8-17/h1-13,22H,14-16,27H2,(H2,26,30)
InChIKeyMTTQBZBXIURSIU-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.76
Rot. Bonds5

About benzyl 3-[amino-(3-carbamoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 3-[amino-(3-carbamoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 66900643) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is benzyl 3-[amino-(3-carbamoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[amino-(3-carbamoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID66900643
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Namebenzyl 3-[amino-(3-carbamoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESNC(=O)c1cccc(N(N)C(=O)C2Cc3ccccc3CN2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C25H24N4O4/c26-23(30)19-11-6-12-21(13-19)29(27)24(31)22-14-18-9-4-5-10-20(18)15-28(22)25(32)33-16-17-7-2-1-3-8-17/h1-13,22H,14-16,27H2,(H2,26,30)
InChIKeyMTTQBZBXIURSIU-UHFFFAOYSA-N
XLogP2.76
TPSA118.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 40548466
2-O-benzyl 3-O-[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 126004989
benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126009936
2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15487827
benzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 1118332
4-[[[(1R)-1-(2-fluorophenyl)ethyl]-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]methyl]benzoic acid
CID 118323214
benzyl (3R)-3-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126010583
(3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10570231
(2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 34176386
tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 6733132
benzyl (3S)-3-[[(2-hydroxy-2-phenylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70102963
(4S)-3-phenylmethoxycarbonyl-3-azabicyclo[4.1.0]hept-1(6)-ene-4-carboxylic acid
CID 153298928

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[amino-(3-carbamoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 3-[amino-(3-carbamoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 66900643) is benzyl 3-[amino-(3-carbamoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 3-[amino-(3-carbamoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 3-[amino-(3-carbamoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is NC(=O)c1cccc(N(N)C(=O)C2Cc3ccccc3CN2C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-[amino-(3-carbamoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is MTTQBZBXIURSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c26-23(30)19-11-6-12-21(13-19)29(27)24(31)22-14-18-9-4-5-10-20(18)15-28(22)25(32)33-16-17-7-2-1-3-8-17/h1-13,22H,14-16,27H2,(H2,26,30).
What are the key properties of benzyl 3-[amino-(3-carbamoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 3-[amino-(3-carbamoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[amino-(3-carbamoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 66900643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).