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

C24H37BrN2O4 — CID 123773478

IUPAC7-bromo-2-[2-[tert-butyl(3,3-dimethylpentyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCC(C)(C)CCN(C(=O)CN1CCc2cc(OC)c(Br)cc2C1C(=O)O)C(C)(C)C
InChIInChI=1S/C24H37BrN2O4/c1-8-24(5,6)10-12-27(23(2,3)4)20(28)15-26-11-9-16-13-19(31-7)18(25)14-17(16)21(26)22(29)30/h13-14,21H,8-12,15H2,1-7H3,(H,29,30)
InChIKeyDKCDLGLCPWEGLH-UHFFFAOYSA-N
MW497.47 g/mol
LogP4.89
Rot. Bonds8

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

7-bromo-2-[2-[tert-butyl(3,3-dimethylpentyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 123773478) has the molecular formula C24H37BrN2O4 and a molecular weight of 497.47 g/mol. Its IUPAC name is 7-bromo-2-[2-[tert-butyl(3,3-dimethylpentyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name7-bromo-2-[2-[tert-butyl(3,3-dimethylpentyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID123773478
Molecular FormulaC24H37BrN2O4
Molecular Weight497.47 g/mol
Exact Mass496.19
IUPAC Name7-bromo-2-[2-[tert-butyl(3,3-dimethylpentyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCC(C)(C)CCN(C(=O)CN1CCc2cc(OC)c(Br)cc2C1C(=O)O)C(C)(C)C
InChIInChI=1S/C24H37BrN2O4/c1-8-24(5,6)10-12-27(23(2,3)4)20(28)15-26-11-9-16-13-19(31-7)18(25)14-17(16)21(26)22(29)30/h13-14,21H,8-12,15H2,1-7H3,(H,29,30)
InChIKeyDKCDLGLCPWEGLH-UHFFFAOYSA-N
XLogP4.89
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-bromo-2-[2-[tert-butyl(3,3-dimethylpentyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid with MolForge

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Related Compounds

7-bromo-2-[2-[tert-butyl-[7-(1,3-thiazol-4-yl)hept-6-ynyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 66919686
7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 139399567
7-bromo-8-methoxy-5-methyl-3-propyl-1,2,4,5-tetrahydro-3-benzazepine
CID 10335666
(5S)-7-bromo-8-methoxy-5-methyl-3-propyl-1,2,4,5-tetrahydro-3-benzazepine
CID 66905761
1-[7-bromo-5-(hydroxymethyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 22292783
2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 3130309
2-(7-bromo-1-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-tert-butyl-2-oxo-N-[2-[3-(1,3-thiazol-5-yl)prop-2-ynoxy]ethyl]acetamide
CID 123298686
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
7-bromo-6-methoxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 58124835
N,N-diethyl-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 44556371
2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide
CID 9288622
(7-bromo-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanol
CID 91457483

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[2-[tert-butyl(3,3-dimethylpentyl)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-dimethylpentyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 123773478) is 7-bromo-2-[2-[tert-butyl(3,3-dimethylpentyl)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-dimethylpentyl)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-dimethylpentyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is 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-dimethylpentyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is DKCDLGLCPWEGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37BrN2O4/c1-8-24(5,6)10-12-27(23(2,3)4)20(28)15-26-11-9-16-13-19(31-7)18(25)14-17(16)21(26)22(29)30/h13-14,21H,8-12,15H2,1-7H3,(H,29,30).
What are the key properties of 7-bromo-2-[2-[tert-butyl(3,3-dimethylpentyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
7-bromo-2-[2-[tert-butyl(3,3-dimethylpentyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 497.47 g/mol, XLogP of 4.89, 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-dimethylpentyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 123773478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).