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

C25H29BrN2O4S — CID 58124875

IUPAC7-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
SMILESCOc1cc2c(cc1Br)C(C(=O)O)N(CC(=O)N(C)C(C)(C)CCC#Cc1cccs1)CC2
InChIInChI=1S/C25H29BrN2O4S/c1-25(2,11-6-5-8-18-9-7-13-33-18)27(3)22(29)16-28-12-10-17-14-21(32-4)20(26)15-19(17)23(28)24(30)31/h7,9,13-15,23H,6,10-12,16H2,1-4H3,(H,30,31)
InChIKeyDGILEQWQWRYSRT-UHFFFAOYSA-N
MW533.49 g/mol
LogP4.57
Rot. Bonds7

About 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

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 (PubChem CID 58124875) has the molecular formula C25H29BrN2O4S and a molecular weight of 533.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID58124875
Molecular FormulaC25H29BrN2O4S
Molecular Weight533.49 g/mol
Exact Mass532.10
IUPAC Name7-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
SMILESCOc1cc2c(cc1Br)C(C(=O)O)N(CC(=O)N(C)C(C)(C)CCC#Cc1cccs1)CC2
InChIInChI=1S/C25H29BrN2O4S/c1-25(2,11-6-5-8-18-9-7-13-33-18)27(3)22(29)16-28-12-10-17-14-21(32-4)20(26)15-19(17)23(28)24(30)31/h7,9,13-15,23H,6,10-12,16H2,1-4H3,(H,30,31)
InChIKeyDGILEQWQWRYSRT-UHFFFAOYSA-N
XLogP4.57
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1Br)C(C(=O)O)N(CC(=O)N(C)C(C)(C)CCC#Cc1cccs1)CC2.
What is the InChIKey of 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?
The InChIKey is DGILEQWQWRYSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O4S/c1-25(2,11-6-5-8-18-9-7-13-33-18)27(3)22(29)16-28-12-10-17-14-21(32-4)20(26)15-19(17)23(28)24(30)31/h7,9,13-15,23H,6,10-12,16H2,1-4H3,(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 533.49 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58124875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).