[8-(2-amino-1-deuterio-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid

C22H29N3O4 — CID 130384826

IUPAC[8-(2-amino-1-deuterio-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid
SMILES[2H]C(Oc1ccc2c(c1)OCc1cnc(N(CC)C(=O)O)cc1-2)C(C)(N)CC(C)C
InChIInChI=1S/C22H29N3O4/c1-5-25(21(26)27)20-9-18-15(11-24-20)12-28-19-8-16(6-7-17(18)19)29-13-22(4,23)10-14(2)3/h6-9,11,14H,5,10,12-13,23H2,1-4H3,(H,26,27)/i13D
InChIKeySSFQGAXUWLDAFC-YSOHJTORSA-N
MW400.50 g/mol
LogP4.29
Rot. Bonds7

About [8-(2-amino-1-deuterio-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid

[8-(2-amino-1-deuterio-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid (PubChem CID 130384826) has the molecular formula C22H29N3O4 and a molecular weight of 400.50 g/mol. Its IUPAC name is [8-(2-amino-1-deuterio-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[8-(2-amino-1-deuterio-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid
PubChem CID130384826
Molecular FormulaC22H29N3O4
Molecular Weight400.50 g/mol
Exact Mass400.22
IUPAC Name[8-(2-amino-1-deuterio-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid
SMILES[2H]C(Oc1ccc2c(c1)OCc1cnc(N(CC)C(=O)O)cc1-2)C(C)(N)CC(C)C
InChIInChI=1S/C22H29N3O4/c1-5-25(21(26)27)20-9-18-15(11-24-20)12-28-19-8-16(6-7-17(18)19)29-13-22(4,23)10-14(2)3/h6-9,11,14H,5,10,12-13,23H2,1-4H3,(H,26,27)/i13D
InChIKeySSFQGAXUWLDAFC-YSOHJTORSA-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 ≤ 500400.50
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid
CID 138617287
1-(5H-chromeno[3,4-c]pyridin-8-yloxy)-2,4-dimethylpentan-2-amine
CID 141445863
[8-[(2S)-2-amino-2,4-dimethylpentoxy]-1-chloro-6H-isochromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid
CID 138617291
N-[8-(2-amino-1,1-dihydroxy-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]formamide;ethane
CID 144806662
[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-(4-methylpentoxy)-5H-chromeno[3,4-c]pyridin-2-amine
CID 130389266
8-[(2S)-2-amino-2,4-dimethylpentoxy]-2-[(sulfinoamino)methyl]-6H-isochromeno[3,4-c]pyridine
CID 138617309
methyl N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-9-fluoro-5H-chromeno[3,4-c]pyridin-2-yl]carbamate
CID 122449352
[8-(2-amino-2,4-dimethylpentoxy)-6H-isochromeno[3,4-c]pyridin-4-yl]carbamic acid
CID 134323996

Frequently Asked Questions

What is the IUPAC name of [8-(2-amino-1-deuterio-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid?
The IUPAC name of [8-(2-amino-1-deuterio-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid (CID 130384826) is [8-(2-amino-1-deuterio-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid.
What is the SMILES notation for [8-(2-amino-1-deuterio-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid?
The canonical SMILES for [8-(2-amino-1-deuterio-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid is [2H]C(Oc1ccc2c(c1)OCc1cnc(N(CC)C(=O)O)cc1-2)C(C)(N)CC(C)C.
What is the InChIKey of [8-(2-amino-1-deuterio-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid?
The InChIKey is SSFQGAXUWLDAFC-YSOHJTORSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-5-25(21(26)27)20-9-18-15(11-24-20)12-28-19-8-16(6-7-17(18)19)29-13-22(4,23)10-14(2)3/h6-9,11,14H,5,10,12-13,23H2,1-4H3,(H,26,27)/i13D.
What are the key properties of [8-(2-amino-1-deuterio-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid?
[8-(2-amino-1-deuterio-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid has a molecular weight of 400.50 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-1-deuterio-2,4-dimethylpentoxy)-5H-chromeno[3,4-c]pyridin-2-yl]-ethylcarbamic acid is sourced from PubChem (CID 130384826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).