methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate

C32H39N7O4 — CID 78005478

IUPACmethyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate
SMILESCCCCN(CCCC)C(=O)c1cn(C)c(-c2ccc(C(=O)OC)cc2C(=O)N2Cc3ccccc3CC2CN=[N+]=[N-])n1
InChIInChI=1S/C32H39N7O4/c1-5-7-15-38(16-8-6-2)31(41)28-21-37(3)29(35-28)26-14-13-23(32(42)43-4)18-27(26)30(40)39-20-24-12-10-9-11-22(24)17-25(39)19-34-36-33/h9-14,18,21,25H,5-8,15-17,19-20H2,1-4H3
InChIKeyOKULSIXVMIWCOC-UHFFFAOYSA-N
MW585.71 g/mol
LogP5.79
Rot. Bonds12

About methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate

methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate (PubChem CID 78005478) has the molecular formula C32H39N7O4 and a molecular weight of 585.71 g/mol. Its IUPAC name is methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate
PubChem CID78005478
Molecular FormulaC32H39N7O4
Molecular Weight585.71 g/mol
Exact Mass585.31
IUPAC Namemethyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate
SMILESCCCCN(CCCC)C(=O)c1cn(C)c(-c2ccc(C(=O)OC)cc2C(=O)N2Cc3ccccc3CC2CN=[N+]=[N-])n1
InChIInChI=1S/C32H39N7O4/c1-5-7-15-38(16-8-6-2)31(41)28-21-37(3)29(35-28)26-14-13-23(32(42)43-4)18-27(26)30(40)39-20-24-12-10-9-11-22(24)17-25(39)19-34-36-33/h9-14,18,21,25H,5-8,15-17,19-20H2,1-4H3
InChIKeyOKULSIXVMIWCOC-UHFFFAOYSA-N
XLogP5.79
TPSA133.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate?
The IUPAC name of methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate (CID 78005478) is methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate.
What is the SMILES notation for methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate?
The canonical SMILES for methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate is CCCCN(CCCC)C(=O)c1cn(C)c(-c2ccc(C(=O)OC)cc2C(=O)N2Cc3ccccc3CC2CN=[N+]=[N-])n1.
What is the InChIKey of methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate?
The InChIKey is OKULSIXVMIWCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O4/c1-5-7-15-38(16-8-6-2)31(41)28-21-37(3)29(35-28)26-14-13-23(32(42)43-4)18-27(26)30(40)39-20-24-12-10-9-11-22(24)17-25(39)19-34-36-33/h9-14,18,21,25H,5-8,15-17,19-20H2,1-4H3.
What are the key properties of methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate?
methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate has a molecular weight of 585.71 g/mol, XLogP of 5.79, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate is sourced from PubChem (CID 78005478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).