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

C25H35BrN2O4 — CID 58124938

IUPAC7-bromo-2-[2-[tert-butyl(3,3-dimethylhex-5-ynyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESC#CCC(C)(C)CCN(C(=O)CN1CCc2cc(OC)c(Br)cc2C1C(=O)O)C(C)(C)C
InChIInChI=1S/C25H35BrN2O4/c1-8-10-25(5,6)11-13-28(24(2,3)4)21(29)16-27-12-9-17-14-20(32-7)19(26)15-18(17)22(27)23(30)31/h1,14-15,22H,9-13,16H2,2-7H3,(H,30,31)
InChIKeyCENVAQJSMREFOW-UHFFFAOYSA-N
MW507.47 g/mol
LogP4.51
Rot. Bonds8

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

7-bromo-2-[2-[tert-butyl(3,3-dimethylhex-5-ynyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 58124938) has the molecular formula C25H35BrN2O4 and a molecular weight of 507.47 g/mol. Its IUPAC name is 7-bromo-2-[2-[tert-butyl(3,3-dimethylhex-5-ynyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name7-bromo-2-[2-[tert-butyl(3,3-dimethylhex-5-ynyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID58124938
Molecular FormulaC25H35BrN2O4
Molecular Weight507.47 g/mol
Exact Mass506.18
IUPAC Name7-bromo-2-[2-[tert-butyl(3,3-dimethylhex-5-ynyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESC#CCC(C)(C)CCN(C(=O)CN1CCc2cc(OC)c(Br)cc2C1C(=O)O)C(C)(C)C
InChIInChI=1S/C25H35BrN2O4/c1-8-10-25(5,6)11-13-28(24(2,3)4)21(29)16-27-12-9-17-14-20(32-7)19(26)15-18(17)22(27)23(30)31/h1,14-15,22H,9-13,16H2,2-7H3,(H,30,31)
InChIKeyCENVAQJSMREFOW-UHFFFAOYSA-N
XLogP4.51
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-2-[2-[tert-butyl(3,3-dimethylhex-5-ynyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 7-bromo-2-[2-[tert-butyl(3,3-dimethylhex-5-ynyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 58124938) is 7-bromo-2-[2-[tert-butyl(3,3-dimethylhex-5-ynyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 7-bromo-2-[2-[tert-butyl(3,3-dimethylhex-5-ynyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 7-bromo-2-[2-[tert-butyl(3,3-dimethylhex-5-ynyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is C#CCC(C)(C)CCN(C(=O)CN1CCc2cc(OC)c(Br)cc2C1C(=O)O)C(C)(C)C.
What is the InChIKey of 7-bromo-2-[2-[tert-butyl(3,3-dimethylhex-5-ynyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is CENVAQJSMREFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BrN2O4/c1-8-10-25(5,6)11-13-28(24(2,3)4)21(29)16-27-12-9-17-14-20(32-7)19(26)15-18(17)22(27)23(30)31/h1,14-15,22H,9-13,16H2,2-7H3,(H,30,31).
What are the key properties of 7-bromo-2-[2-[tert-butyl(3,3-dimethylhex-5-ynyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
7-bromo-2-[2-[tert-butyl(3,3-dimethylhex-5-ynyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 507.47 g/mol, XLogP of 4.51, 8 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(3,3-dimethylhex-5-ynyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 58124938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).