N-[8-(2-amino-1,1-dihydroxy-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]formamide;ethane

C22H31N3O5 — CID 144806662

IUPACN-[8-(2-amino-1,1-dihydroxy-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]formamide;ethane
SMILESCC.CC(C)CC(C)(N)C(O)(O)Oc1ccc2c(c1)OCc1cnc(NC=O)cc1-2
InChIInChI=1S/C20H25N3O5.C2H6/c1-12(2)8-19(3,21)20(25,26)28-14-4-5-15-16-7-18(23-11-24)22-9-13(16)10-27-17(15)6-14;1-2/h4-7,9,11-12,25-26H,8,10,21H2,1-3H3,(H,22,23,24);1-2H3
InChIKeyKXFOIJXZLAVIAQ-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.02
Rot. Bonds7

About N-[8-(2-amino-1,1-dihydroxy-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]formamide;ethane

N-[8-(2-amino-1,1-dihydroxy-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]formamide;ethane (PubChem CID 144806662) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[8-(2-amino-1,1-dihydroxy-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]formamide;ethane.

Molecular Properties

Compound NameN-[8-(2-amino-1,1-dihydroxy-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]formamide;ethane
PubChem CID144806662
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC NameN-[8-(2-amino-1,1-dihydroxy-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]formamide;ethane
SMILESCC.CC(C)CC(C)(N)C(O)(O)Oc1ccc2c(c1)OCc1cnc(NC=O)cc1-2
InChIInChI=1S/C20H25N3O5.C2H6/c1-12(2)8-19(3,21)20(25,26)28-14-4-5-15-16-7-18(23-11-24)22-9-13(16)10-27-17(15)6-14;1-2/h4-7,9,11-12,25-26H,8,10,21H2,1-3H3,(H,22,23,24);1-2H3
InChIKeyKXFOIJXZLAVIAQ-UHFFFAOYSA-N
XLogP3.02
TPSA126.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl N-[8-(4-methylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]carbamate
CID 130389284
[8-(2-amino-1-deuterio-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid
CID 130384826
methyl N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-9-fluoro-5H-chromeno[3,4-c]pyridin-2-yl]carbamate
CID 122449352
1-(5H-chromeno[3,4-c]pyridin-8-yloxy)-2,4-dimethylpentan-2-amine
CID 141445863
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-(4-methylpentoxy)-5H-chromeno[3,4-c]pyridin-2-amine
CID 130389266
[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
methyl N-[8-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate
CID 134530901
methyl N-[8-[(2S)-2-amino-4-methylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate
CID 134530895

Frequently Asked Questions

What is the IUPAC name of N-[8-(2-amino-1,1-dihydroxy-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]formamide;ethane?
The IUPAC name of N-[8-(2-amino-1,1-dihydroxy-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]formamide;ethane (CID 144806662) is N-[8-(2-amino-1,1-dihydroxy-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]formamide;ethane.
What is the SMILES notation for N-[8-(2-amino-1,1-dihydroxy-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]formamide;ethane?
The canonical SMILES for N-[8-(2-amino-1,1-dihydroxy-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]formamide;ethane is CC.CC(C)CC(C)(N)C(O)(O)Oc1ccc2c(c1)OCc1cnc(NC=O)cc1-2.
What is the InChIKey of N-[8-(2-amino-1,1-dihydroxy-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]formamide;ethane?
The InChIKey is KXFOIJXZLAVIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5.C2H6/c1-12(2)8-19(3,21)20(25,26)28-14-4-5-15-16-7-18(23-11-24)22-9-13(16)10-27-17(15)6-14;1-2/h4-7,9,11-12,25-26H,8,10,21H2,1-3H3,(H,22,23,24);1-2H3.
What are the key properties of N-[8-(2-amino-1,1-dihydroxy-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]formamide;ethane?
N-[8-(2-amino-1,1-dihydroxy-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]formamide;ethane has a molecular weight of 417.51 g/mol, XLogP of 3.02, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(2-amino-1,1-dihydroxy-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]formamide;ethane is sourced from PubChem (CID 144806662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).