2-amino-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide

C21H19N3O2 — CID 121363533

IUPAC2-amino-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)COc1cnc(N)cc1-2)c1ccccc1
InChIInChI=1S/C21H19N3O2/c1-13(14-5-3-2-4-6-14)24-21(25)15-7-8-17-16(9-15)12-26-19-11-23-20(22)10-18(17)19/h2-11,13H,12H2,1H3,(H2,22,23)(H,24,25)/t13-/m1/s1
InChIKeyXWDWSPCCDBLLFI-CYBMUJFWSA-N
MW345.40 g/mol
LogP3.71
Rot. Bonds3

About 2-amino-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide

2-amino-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide (PubChem CID 121363533) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
PubChem CID121363533
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name2-amino-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)COc1cnc(N)cc1-2)c1ccccc1
InChIInChI=1S/C21H19N3O2/c1-13(14-5-3-2-4-6-14)24-21(25)15-7-8-17-16(9-15)12-26-19-11-23-20(22)10-18(17)19/h2-11,13H,12H2,1H3,(H2,22,23)(H,24,25)/t13-/m1/s1
InChIKeyXWDWSPCCDBLLFI-CYBMUJFWSA-N
XLogP3.71
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The IUPAC name of 2-amino-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide (CID 121363533) is 2-amino-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide.
What is the SMILES notation for 2-amino-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The canonical SMILES for 2-amino-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide is C[C@@H](NC(=O)c1ccc2c(c1)COc1cnc(N)cc1-2)c1ccccc1.
What is the InChIKey of 2-amino-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The InChIKey is XWDWSPCCDBLLFI-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-13(14-5-3-2-4-6-14)24-21(25)15-7-8-17-16(9-15)12-26-19-11-23-20(22)10-18(17)19/h2-11,13H,12H2,1H3,(H2,22,23)(H,24,25)/t13-/m1/s1.
What are the key properties of 2-amino-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
2-amino-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide has a molecular weight of 345.40 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide is sourced from PubChem (CID 121363533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).