tert-butyl 7-[(4-azidobenzoyl)amino]-5-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H22IN5O3 — CID 22597847

IUPACtert-butyl 7-[(4-azidobenzoyl)amino]-5-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(I)cc(NC(=O)c3ccc(N=[N+]=[N-])cc3)cc2C1
InChIInChI=1S/C21H22IN5O3/c1-21(2,3)30-20(29)27-9-8-17-14(12-27)10-16(11-18(17)22)24-19(28)13-4-6-15(7-5-13)25-26-23/h4-7,10-11H,8-9,12H2,1-3H3,(H,24,28)
InChIKeyHANAXEWRZIUBJG-UHFFFAOYSA-N
MW519.34 g/mol
LogP5.78
Rot. Bonds3

About tert-butyl 7-[(4-azidobenzoyl)amino]-5-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[(4-azidobenzoyl)amino]-5-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 22597847) has the molecular formula C21H22IN5O3 and a molecular weight of 519.34 g/mol. Its IUPAC name is tert-butyl 7-[(4-azidobenzoyl)amino]-5-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(4-azidobenzoyl)amino]-5-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID22597847
Molecular FormulaC21H22IN5O3
Molecular Weight519.34 g/mol
Exact Mass519.08
IUPAC Nametert-butyl 7-[(4-azidobenzoyl)amino]-5-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(I)cc(NC(=O)c3ccc(N=[N+]=[N-])cc3)cc2C1
InChIInChI=1S/C21H22IN5O3/c1-21(2,3)30-20(29)27-9-8-17-14(12-27)10-16(11-18(17)22)24-19(28)13-4-6-15(7-5-13)25-26-23/h4-7,10-11H,8-9,12H2,1-3H3,(H,24,28)
InChIKeyHANAXEWRZIUBJG-UHFFFAOYSA-N
XLogP5.78
TPSA107.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.34
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate
CID 118983509
tert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142617477
tert-butyl 6-[(4-aminophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90105359
tert-butyl 8-azido-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 150502079
tert-butyl 4-(4-azidophenyl)-1,4-diazepane-1-carboxylate
CID 130228437
tert-butyl 5-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58064572
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 7-(methylcarbamoyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 131866233
tert-butyl 4-[4-[[3,5-difluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165119216
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167387612

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(4-azidobenzoyl)amino]-5-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[(4-azidobenzoyl)amino]-5-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 22597847) is tert-butyl 7-[(4-azidobenzoyl)amino]-5-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[(4-azidobenzoyl)amino]-5-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[(4-azidobenzoyl)amino]-5-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(I)cc(NC(=O)c3ccc(N=[N+]=[N-])cc3)cc2C1.
What is the InChIKey of tert-butyl 7-[(4-azidobenzoyl)amino]-5-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is HANAXEWRZIUBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22IN5O3/c1-21(2,3)30-20(29)27-9-8-17-14(12-27)10-16(11-18(17)22)24-19(28)13-4-6-15(7-5-13)25-26-23/h4-7,10-11H,8-9,12H2,1-3H3,(H,24,28).
What are the key properties of tert-butyl 7-[(4-azidobenzoyl)amino]-5-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[(4-azidobenzoyl)amino]-5-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 519.34 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(4-azidobenzoyl)amino]-5-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 22597847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).