7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C23H29BrN2O5 — CID 58124942

IUPAC7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESC#CCCCCN(C(=O)C(=O)N1CCc2cc(OC)c(Br)cc2C1C(=O)O)C(C)(C)C
InChIInChI=1S/C23H29BrN2O5/c1-6-7-8-9-11-26(23(2,3)4)21(28)20(27)25-12-10-15-13-18(31-5)17(24)14-16(15)19(25)22(29)30/h1,13-14,19H,7-12H2,2-5H3,(H,29,30)
InChIKeyKYNRWFYIJJGWAR-UHFFFAOYSA-N
MW493.40 g/mol
LogP3.40
Rot. Bonds6

About 7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 58124942) has the molecular formula C23H29BrN2O5 and a molecular weight of 493.40 g/mol. Its IUPAC name is 7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID58124942
Molecular FormulaC23H29BrN2O5
Molecular Weight493.40 g/mol
Exact Mass492.13
IUPAC Name7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESC#CCCCCN(C(=O)C(=O)N1CCc2cc(OC)c(Br)cc2C1C(=O)O)C(C)(C)C
InChIInChI=1S/C23H29BrN2O5/c1-6-7-8-9-11-26(23(2,3)4)21(28)20(27)25-12-10-15-13-18(31-5)17(24)14-16(15)19(25)22(29)30/h1,13-14,19H,7-12H2,2-5H3,(H,29,30)
InChIKeyKYNRWFYIJJGWAR-UHFFFAOYSA-N
XLogP3.40
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 58124942) is 7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is C#CCCCCN(C(=O)C(=O)N1CCc2cc(OC)c(Br)cc2C1C(=O)O)C(C)(C)C.
What is the InChIKey of 7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is KYNRWFYIJJGWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O5/c1-6-7-8-9-11-26(23(2,3)4)21(28)20(27)25-12-10-15-13-18(31-5)17(24)14-16(15)19(25)22(29)30/h1,13-14,19H,7-12H2,2-5H3,(H,29,30).
What are the key properties of 7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 493.40 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 58124942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).