[8-[(2S)-2-amino-2,4-dimethylpentoxy]-1-chloro-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid

C22H28ClN3O4 — CID 138617291

IUPAC[8-[(2S)-2-amino-2,4-dimethylpentoxy]-1-chloro-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1ncc2c(c1Cl)-c1ccc(OC[C@@](C)(N)CC(C)C)cc1CO2
InChIInChI=1S/C22H28ClN3O4/c1-5-26(21(27)28)20-19(23)18-16-7-6-15(30-12-22(4,24)9-13(2)3)8-14(16)11-29-17(18)10-25-20/h6-8,10,13H,5,9,11-12,24H2,1-4H3,(H,27,28)/t22-/m0/s1
InChIKeyYQFVLKXODKAEGN-QFIPXVFZSA-N
MW433.94 g/mol
LogP4.94
Rot. Bonds7

About [8-[(2S)-2-amino-2,4-dimethylpentoxy]-1-chloro-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid

[8-[(2S)-2-amino-2,4-dimethylpentoxy]-1-chloro-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid (PubChem CID 138617291) has the molecular formula C22H28ClN3O4 and a molecular weight of 433.94 g/mol. Its IUPAC name is [8-[(2S)-2-amino-2,4-dimethylpentoxy]-1-chloro-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[8-[(2S)-2-amino-2,4-dimethylpentoxy]-1-chloro-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid
PubChem CID138617291
Molecular FormulaC22H28ClN3O4
Molecular Weight433.94 g/mol
Exact Mass433.18
IUPAC Name[8-[(2S)-2-amino-2,4-dimethylpentoxy]-1-chloro-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1ncc2c(c1Cl)-c1ccc(OC[C@@](C)(N)CC(C)C)cc1CO2
InChIInChI=1S/C22H28ClN3O4/c1-5-26(21(27)28)20-19(23)18-16-7-6-15(30-12-22(4,24)9-13(2)3)8-14(16)11-29-17(18)10-25-20/h6-8,10,13H,5,9,11-12,24H2,1-4H3,(H,27,28)/t22-/m0/s1
InChIKeyYQFVLKXODKAEGN-QFIPXVFZSA-N
XLogP4.94
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [8-[(2S)-2-amino-2,4-dimethylpentoxy]-1-chloro-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid with MolForge

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Related Compounds

[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid
CID 138617287
[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]carbamic acid
CID 134324061
N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide
CID 134520625
N-[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide
CID 134324046
N-[8-[(2R)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide
CID 134520651
(2S)-1-[(4-chloro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine
CID 134520693
[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-4-yl]carbamic acid
CID 134323996
[8-(2-amino-1-deuterio-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid
CID 130384826
8-[(2S)-2-amino-2,4-dimethylpentoxy]-2-[(sulfinoamino)methyl]-6H-isochromeno[3,4-c]pyridine
CID 138617309
1-(5H-chromeno[3,4-c]pyridin-8-yloxy)-2,4-dimethylpentan-2-amine
CID 141445863
[8-[(2S)-2-amino-2,4-dimethylpentoxy]-1,4,7-trichloro-6H-isochromeno[3,4-c]pyridin-2-yl]-methylcarbamic acid
CID 138617324
[(2S)-1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid
CID 138617301

Frequently Asked Questions

What is the IUPAC name of [8-[(2S)-2-amino-2,4-dimethylpentoxy]-1-chloro-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid?
The IUPAC name of [8-[(2S)-2-amino-2,4-dimethylpentoxy]-1-chloro-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid (CID 138617291) is [8-[(2S)-2-amino-2,4-dimethylpentoxy]-1-chloro-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid.
What is the SMILES notation for [8-[(2S)-2-amino-2,4-dimethylpentoxy]-1-chloro-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid?
The canonical SMILES for [8-[(2S)-2-amino-2,4-dimethylpentoxy]-1-chloro-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid is CCN(C(=O)O)c1ncc2c(c1Cl)-c1ccc(OC[C@@](C)(N)CC(C)C)cc1CO2.
What is the InChIKey of [8-[(2S)-2-amino-2,4-dimethylpentoxy]-1-chloro-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid?
The InChIKey is YQFVLKXODKAEGN-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28ClN3O4/c1-5-26(21(27)28)20-19(23)18-16-7-6-15(30-12-22(4,24)9-13(2)3)8-14(16)11-29-17(18)10-25-20/h6-8,10,13H,5,9,11-12,24H2,1-4H3,(H,27,28)/t22-/m0/s1.
What are the key properties of [8-[(2S)-2-amino-2,4-dimethylpentoxy]-1-chloro-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid?
[8-[(2S)-2-amino-2,4-dimethylpentoxy]-1-chloro-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid has a molecular weight of 433.94 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(2S)-2-amino-2,4-dimethylpentoxy]-1-chloro-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid is sourced from PubChem (CID 138617291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).