N-[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide

C21H27N3O3 — CID 134324046

IUPACN-[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide
SMILESCC(=O)Nc1cc2c(cn1)OCc1cc(OCC(C)(N)CC(C)C)ccc1-2
InChIInChI=1S/C21H27N3O3/c1-13(2)9-21(4,22)12-27-16-5-6-17-15(7-16)11-26-19-10-23-20(8-18(17)19)24-14(3)25/h5-8,10,13H,9,11-12,22H2,1-4H3,(H,23,24,25)
InChIKeyJQBRGIXUPJGJKV-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.74
Rot. Bonds6

About N-[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide

N-[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide (PubChem CID 134324046) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide.

Molecular Properties

Compound NameN-[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide
PubChem CID134324046
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC NameN-[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide
SMILESCC(=O)Nc1cc2c(cn1)OCc1cc(OCC(C)(N)CC(C)C)ccc1-2
InChIInChI=1S/C21H27N3O3/c1-13(2)9-21(4,22)12-27-16-5-6-17-15(7-16)11-26-19-10-23-20(8-18(17)19)24-14(3)25/h5-8,10,13H,9,11-12,22H2,1-4H3,(H,23,24,25)
InChIKeyJQBRGIXUPJGJKV-UHFFFAOYSA-N
XLogP3.74
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[8-[(2R)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide
CID 134520651
N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide
CID 134520625
[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]carbamic acid
CID 134324061
[(2S)-1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid
CID 138617301
[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid
CID 138617287
8-[(2S)-2-amino-2,4-dimethylpentoxy]-2-[(sulfinoamino)methyl]-6H-isochromeno[3,4-c]pyridine
CID 138617309
methyl N-[8-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate
CID 134530901
[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-4-yl]carbamic acid
CID 134323996
[8-(2-amino-2,4-dimethylpentoxy)-7-fluoro-6H-isochromeno[3,4-c]pyridin-2-yl]carbamic acid
CID 134324088
methyl N-[8-[(2S)-2-amino-4-methylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate
CID 134530895
1-(5H-chromeno[3,4-c]pyridin-8-yloxy)-2,4-dimethylpentan-2-amine
CID 141445863
methyl N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-9-fluoro-5H-chromeno[3,4-c]pyridin-2-yl]carbamate
CID 122449352

Frequently Asked Questions

What is the IUPAC name of N-[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide?
The IUPAC name of N-[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide (CID 134324046) is N-[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide.
What is the SMILES notation for N-[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide?
The canonical SMILES for N-[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide is CC(=O)Nc1cc2c(cn1)OCc1cc(OCC(C)(N)CC(C)C)ccc1-2.
What is the InChIKey of N-[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide?
The InChIKey is JQBRGIXUPJGJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-13(2)9-21(4,22)12-27-16-5-6-17-15(7-16)11-26-19-10-23-20(8-18(17)19)24-14(3)25/h5-8,10,13H,9,11-12,22H2,1-4H3,(H,23,24,25).
What are the key properties of N-[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide?
N-[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide has a molecular weight of 369.47 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide is sourced from PubChem (CID 134324046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).