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

C22H27BrN2O5 — CID 58124941

IUPAC7-bromo-2-[2-[tert-butyl(pent-4-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESC#CCCCN(C(=O)C(=O)N1CCc2cc(OC)c(Br)cc2C1C(=O)O)C(C)(C)C
InChIInChI=1S/C22H27BrN2O5/c1-6-7-8-10-25(22(2,3)4)20(27)19(26)24-11-9-14-12-17(30-5)16(23)13-15(14)18(24)21(28)29/h1,12-13,18H,7-11H2,2-5H3,(H,28,29)
InChIKeyKGZFYIUUAAGNIE-UHFFFAOYSA-N
MW479.37 g/mol
LogP3.01
Rot. Bonds5

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

7-bromo-2-[2-[tert-butyl(pent-4-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 58124941) has the molecular formula C22H27BrN2O5 and a molecular weight of 479.37 g/mol. Its IUPAC name is 7-bromo-2-[2-[tert-butyl(pent-4-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name7-bromo-2-[2-[tert-butyl(pent-4-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID58124941
Molecular FormulaC22H27BrN2O5
Molecular Weight479.37 g/mol
Exact Mass478.11
IUPAC Name7-bromo-2-[2-[tert-butyl(pent-4-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESC#CCCCN(C(=O)C(=O)N1CCc2cc(OC)c(Br)cc2C1C(=O)O)C(C)(C)C
InChIInChI=1S/C22H27BrN2O5/c1-6-7-8-10-25(22(2,3)4)20(27)19(26)24-11-9-14-12-17(30-5)16(23)13-15(14)18(24)21(28)29/h1,12-13,18H,7-11H2,2-5H3,(H,28,29)
InChIKeyKGZFYIUUAAGNIE-UHFFFAOYSA-N
XLogP3.01
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 53.01
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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Related Compounds

(3S)-2-[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-6,8-dibromo-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 71456308
(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-6,8-dibromo-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 71459993
ethyl 7-bromo-2-[2-[tert-butyl-[3-[(Z)-5-(fluoroamino)-4-sulfanylpent-4-en-2-ynoxy]propyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 144127992
(3R)-6,8-Dibromo-2-(tert-butoxycarbonyl)-7-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 44596874
Ethyl 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 58124803
7-Bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 58124804
7-bromo-2-(2-ethoxy-2-oxoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 58124813
7-Bromo-2-(2-((2-(tert-butoxycarbonyl(3-(thiophen-2-yl)prop-2-ynyl)amino)ethyl)(isopropyl)amino)-2-oxoacetyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 58124835
2-(7-bromo-1-(ethoxymethyl)-6-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)-N-tert-butyl-N-(3,3-dimethylhex-5-ynyl)acetamide
CID 58124836
7-bromo-6-methoxy-2-[2-[methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 58124875
7-Bromo-2-(2-(tert-butyl(3-(3-(thiophen-2-yl)prop-2-ynyloxy)propyl)amino)-2-oxoacetyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 58124883
Ethyl 7-bromo-2-(2-(tert-butyl(hex-5-ynyl)amino)-2-oxoacetyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 58124910

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[2-[tert-butyl(pent-4-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 7-bromo-2-[2-[tert-butyl(pent-4-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 58124941) is 7-bromo-2-[2-[tert-butyl(pent-4-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(pent-4-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 7-bromo-2-[2-[tert-butyl(pent-4-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is C#CCCCN(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(pent-4-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is KGZFYIUUAAGNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O5/c1-6-7-8-10-25(22(2,3)4)20(27)19(26)24-11-9-14-12-17(30-5)16(23)13-15(14)18(24)21(28)29/h1,12-13,18H,7-11H2,2-5H3,(H,28,29).
What are the key properties of 7-bromo-2-[2-[tert-butyl(pent-4-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
7-bromo-2-[2-[tert-butyl(pent-4-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 479.37 g/mol, XLogP of 3.01, 5 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(pent-4-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 58124941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).