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

C20H25N3O4 — CID 134324061

IUPAC[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]carbamic acid
SMILESCC(C)CC(C)(N)COc1ccc2c(c1)COc1cnc(NC(=O)O)cc1-2
InChIInChI=1S/C20H25N3O4/c1-12(2)8-20(3,21)11-27-14-4-5-15-13(6-14)10-26-17-9-22-18(7-16(15)17)23-19(24)25/h4-7,9,12H,8,10-11,21H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyAQMDIOBBVIINHT-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.87
Rot. Bonds6

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

[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]carbamic acid (PubChem CID 134324061) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is [8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]carbamic acid.

Molecular Properties

Compound Name[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]carbamic acid
PubChem CID134324061
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]carbamic acid
SMILESCC(C)CC(C)(N)COc1ccc2c(c1)COc1cnc(NC(=O)O)cc1-2
InChIInChI=1S/C20H25N3O4/c1-12(2)8-20(3,21)11-27-14-4-5-15-13(6-14)10-26-17-9-22-18(7-16(15)17)23-19(24)25/h4-7,9,12H,8,10-11,21H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyAQMDIOBBVIINHT-UHFFFAOYSA-N
XLogP3.87
TPSA106.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.87
H-Bond Donors ≤ 53
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-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]acetamide
CID 134324046
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]-ethylcarbamic acid
CID 138617287
[8-(2-amino-2,4-dimethylpentoxy)-7-fluoro-6H-isochromeno[3,4-c]pyridin-2-yl]carbamic acid
CID 134324088
[(2S)-1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid
CID 138617301
8-[(2S)-2-amino-2,4-dimethylpentoxy]-2-[(sulfinoamino)methyl]-6H-isochromeno[3,4-c]pyridine
CID 138617309
[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-4-yl]carbamic acid
CID 134323996
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-[(2S)-2-amino-2,4-dimethylpentoxy]-1-chloro-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid
CID 138617291
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

Frequently Asked Questions

What is the IUPAC name of [8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]carbamic acid?
The IUPAC name of [8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]carbamic acid (CID 134324061) is [8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]carbamic acid.
What is the SMILES notation for [8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]carbamic acid?
The canonical SMILES for [8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]carbamic acid is CC(C)CC(C)(N)COc1ccc2c(c1)COc1cnc(NC(=O)O)cc1-2.
What is the InChIKey of [8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]carbamic acid?
The InChIKey is AQMDIOBBVIINHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-12(2)8-20(3,21)11-27-14-4-5-15-13(6-14)10-26-17-9-22-18(7-16(15)17)23-19(24)25/h4-7,9,12H,8,10-11,21H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of [8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]carbamic acid?
[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]carbamic acid has a molecular weight of 371.44 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 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]carbamic acid is sourced from PubChem (CID 134324061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).