(2R)-2-[1-(isoquinolin-8-ylmethylamino)ethenyl]-5,5-dimethylhexanoic acid

C20H26N2O2 — CID 167496453

IUPAC(2R)-2-[1-(isoquinolin-8-ylmethylamino)ethenyl]-5,5-dimethylhexanoic acid
SMILESC=C(NCc1cccc2ccncc12)[C@@H](CCC(C)(C)C)C(=O)O
InChIInChI=1S/C20H26N2O2/c1-14(17(19(23)24)8-10-20(2,3)4)22-12-16-7-5-6-15-9-11-21-13-18(15)16/h5-7,9,11,13,17,22H,1,8,10,12H2,2-4H3,(H,23,24)/t17-/m1/s1
InChIKeyDRIWICKVIVQAGF-QGZVFWFLSA-N
MW326.44 g/mol
LogP4.37
Rot. Bonds7

About (2R)-2-[1-(isoquinolin-8-ylmethylamino)ethenyl]-5,5-dimethylhexanoic acid

(2R)-2-[1-(isoquinolin-8-ylmethylamino)ethenyl]-5,5-dimethylhexanoic acid (PubChem CID 167496453) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2R)-2-[1-(isoquinolin-8-ylmethylamino)ethenyl]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name(2R)-2-[1-(isoquinolin-8-ylmethylamino)ethenyl]-5,5-dimethylhexanoic acid
PubChem CID167496453
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name(2R)-2-[1-(isoquinolin-8-ylmethylamino)ethenyl]-5,5-dimethylhexanoic acid
SMILESC=C(NCc1cccc2ccncc12)[C@@H](CCC(C)(C)C)C(=O)O
InChIInChI=1S/C20H26N2O2/c1-14(17(19(23)24)8-10-20(2,3)4)22-12-16-7-5-6-15-9-11-21-13-18(15)16/h5-7,9,11,13,17,22H,1,8,10,12H2,2-4H3,(H,23,24)/t17-/m1/s1
InChIKeyDRIWICKVIVQAGF-QGZVFWFLSA-N
XLogP4.37
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[1-(isoquinolin-8-ylmethylamino)ethenyl]-5,5-dimethylhexanoic acid with MolForge

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Related Compounds

(2S)-2-(isoquinolin-8-ylmethylamino)-5,5-dimethylhexanoic acid
CID 167496542
(2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid
CID 167496493
5,5-dimethyl-2-(quinolin-5-ylmethylamino)hexanoic acid
CID 175558824
2-isoquinolin-8-yloxypropanoic acid
CID 82580347
8-(3-chloro-4,4-dimethylpentyl)isoquinoline
CID 103140904
1-isoquinolin-8-yl-3,3-dimethylbutan-1-one
CID 103133892
(3R,4S)-1-tert-butyl-N-(isoquinolin-5-ylmethyl)-4-phenylpyrrolidine-3-carboxamide
CID 175788253
4-isoquinolin-8-ylbutan-2-one
CID 103144158
5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid
CID 175558811
3-(isoquinolin-8-ylcarbamoylamino)-2-methoxypropanoic acid
CID 106110351
N-hydroxy-2-isoquinolin-8-yloxypropanamide
CID 82580468
2,2-difluoro-1-isoquinolin-8-ylethanone
CID 103143371

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(isoquinolin-8-ylmethylamino)ethenyl]-5,5-dimethylhexanoic acid?
The IUPAC name of (2R)-2-[1-(isoquinolin-8-ylmethylamino)ethenyl]-5,5-dimethylhexanoic acid (CID 167496453) is (2R)-2-[1-(isoquinolin-8-ylmethylamino)ethenyl]-5,5-dimethylhexanoic acid.
What is the SMILES notation for (2R)-2-[1-(isoquinolin-8-ylmethylamino)ethenyl]-5,5-dimethylhexanoic acid?
The canonical SMILES for (2R)-2-[1-(isoquinolin-8-ylmethylamino)ethenyl]-5,5-dimethylhexanoic acid is C=C(NCc1cccc2ccncc12)[C@@H](CCC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[1-(isoquinolin-8-ylmethylamino)ethenyl]-5,5-dimethylhexanoic acid?
The InChIKey is DRIWICKVIVQAGF-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-14(17(19(23)24)8-10-20(2,3)4)22-12-16-7-5-6-15-9-11-21-13-18(15)16/h5-7,9,11,13,17,22H,1,8,10,12H2,2-4H3,(H,23,24)/t17-/m1/s1.
What are the key properties of (2R)-2-[1-(isoquinolin-8-ylmethylamino)ethenyl]-5,5-dimethylhexanoic acid?
(2R)-2-[1-(isoquinolin-8-ylmethylamino)ethenyl]-5,5-dimethylhexanoic acid has a molecular weight of 326.44 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(isoquinolin-8-ylmethylamino)ethenyl]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 167496453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).