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

C22H29N3O4 — CID 138617287

IUPAC[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1cc2c(cn1)OCc1cc(OCC(C)(N)CC(C)C)ccc1-2
InChIInChI=1S/C22H29N3O4/c1-5-25(21(26)27)20-9-18-17-7-6-16(29-13-22(4,23)10-14(2)3)8-15(17)12-28-19(18)11-24-20/h6-9,11,14H,5,10,12-13,23H2,1-4H3,(H,26,27)
InChIKeyYIBYJIRTHQVWHF-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.29
Rot. Bonds7

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

[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid (PubChem CID 138617287) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is [8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid
PubChem CID138617287
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1cc2c(cn1)OCc1cc(OCC(C)(N)CC(C)C)ccc1-2
InChIInChI=1S/C22H29N3O4/c1-5-25(21(26)27)20-9-18-17-7-6-16(29-13-22(4,23)10-14(2)3)8-15(17)12-28-19(18)11-24-20/h6-9,11,14H,5,10,12-13,23H2,1-4H3,(H,26,27)
InChIKeyYIBYJIRTHQVWHF-UHFFFAOYSA-N
XLogP4.29
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[8-[(2S)-2-amino-2,4-dimethylpentoxy]-1-chloro-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid
CID 138617291
[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
[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-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-4-yl]carbamic acid
CID 134323996
(2S)-1-[(4-chloro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-amine
CID 134520693
[(2S)-1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid
CID 138617301
methyl N-[8-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate
CID 134530901

Frequently Asked Questions

What is the IUPAC name of [8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid?
The IUPAC name of [8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid (CID 138617287) is [8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid.
What is the SMILES notation for [8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid?
The canonical SMILES for [8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid is CCN(C(=O)O)c1cc2c(cn1)OCc1cc(OCC(C)(N)CC(C)C)ccc1-2.
What is the InChIKey of [8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid?
The InChIKey is YIBYJIRTHQVWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-5-25(21(26)27)20-9-18-17-7-6-16(29-13-22(4,23)10-14(2)3)8-15(17)12-28-19(18)11-24-20/h6-9,11,14H,5,10,12-13,23H2,1-4H3,(H,26,27).
What are the key properties of [8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid?
[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid has a molecular weight of 399.49 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid is sourced from PubChem (CID 138617287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).