(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-(2-phenylethylamino)-7,8,9,10-tetrahydro-6H-pyrazino[1,2-a]azepine-6-carboxamide;dihydrochloride

C25H32Cl2N6O2 — CID 70250292

IUPAC(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-(2-phenylethylamino)-7,8,9,10-tetrahydro-6H-pyrazino[1,2-a]azepine-6-carboxamide;dihydrochloride
SMILESCc1nc(N)ccc1CNC(=O)[C@@H]1CCCCc2cnc(NCCc3ccccc3)c(=O)n21.Cl.Cl
InChIInChI=1S/C25H30N6O2.2ClH/c1-17-19(11-12-22(26)30-17)15-29-24(32)21-10-6-5-9-20-16-28-23(25(33)31(20)21)27-14-13-18-7-3-2-4-8-18;;/h2-4,7-8,11-12,16,21H,5-6,9-10,13-15H2,1H3,(H2,26,30)(H,27,28)(H,29,32);2*1H/t21-;;/m0../s1
InChIKeyGLYMXZKEMGXIJJ-FGJQBABTSA-N
MW519.48 g/mol
LogP3.61
Rot. Bonds7

About (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-(2-phenylethylamino)-7,8,9,10-tetrahydro-6H-pyrazino[1,2-a]azepine-6-carboxamide;dihydrochloride

(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-(2-phenylethylamino)-7,8,9,10-tetrahydro-6H-pyrazino[1,2-a]azepine-6-carboxamide;dihydrochloride (PubChem CID 70250292) has the molecular formula C25H32Cl2N6O2 and a molecular weight of 519.48 g/mol. Its IUPAC name is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-(2-phenylethylamino)-7,8,9,10-tetrahydro-6H-pyrazino[1,2-a]azepine-6-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-(2-phenylethylamino)-7,8,9,10-tetrahydro-6H-pyrazino[1,2-a]azepine-6-carboxamide;dihydrochloride
PubChem CID70250292
Molecular FormulaC25H32Cl2N6O2
Molecular Weight519.48 g/mol
Exact Mass518.20
IUPAC Name(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-(2-phenylethylamino)-7,8,9,10-tetrahydro-6H-pyrazino[1,2-a]azepine-6-carboxamide;dihydrochloride
SMILESCc1nc(N)ccc1CNC(=O)[C@@H]1CCCCc2cnc(NCCc3ccccc3)c(=O)n21.Cl.Cl
InChIInChI=1S/C25H30N6O2.2ClH/c1-17-19(11-12-22(26)30-17)15-29-24(32)21-10-6-5-9-20-16-28-23(25(33)31(20)21)27-14-13-18-7-3-2-4-8-18;;/h2-4,7-8,11-12,16,21H,5-6,9-10,13-15H2,1H3,(H2,26,30)(H,27,28)(H,29,32);2*1H/t21-;;/m0../s1
InChIKeyGLYMXZKEMGXIJJ-FGJQBABTSA-N
XLogP3.61
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.48
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-(2-phenylethylamino)-7,8,9,10-tetrahydro-6H-pyrazino[1,2-a]azepine-6-carboxamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-(2-phenylethylamino)-7,8,9,10-tetrahydro-6H-pyrazino[1,2-a]azepine-6-carboxamide;dihydrochloride?
The IUPAC name of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-(2-phenylethylamino)-7,8,9,10-tetrahydro-6H-pyrazino[1,2-a]azepine-6-carboxamide;dihydrochloride (CID 70250292) is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-(2-phenylethylamino)-7,8,9,10-tetrahydro-6H-pyrazino[1,2-a]azepine-6-carboxamide;dihydrochloride.
What is the SMILES notation for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-(2-phenylethylamino)-7,8,9,10-tetrahydro-6H-pyrazino[1,2-a]azepine-6-carboxamide;dihydrochloride?
The canonical SMILES for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-(2-phenylethylamino)-7,8,9,10-tetrahydro-6H-pyrazino[1,2-a]azepine-6-carboxamide;dihydrochloride is Cc1nc(N)ccc1CNC(=O)[C@@H]1CCCCc2cnc(NCCc3ccccc3)c(=O)n21.Cl.Cl.
What is the InChIKey of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-(2-phenylethylamino)-7,8,9,10-tetrahydro-6H-pyrazino[1,2-a]azepine-6-carboxamide;dihydrochloride?
The InChIKey is GLYMXZKEMGXIJJ-FGJQBABTSA-N. The full InChI is InChI=1S/C25H30N6O2.2ClH/c1-17-19(11-12-22(26)30-17)15-29-24(32)21-10-6-5-9-20-16-28-23(25(33)31(20)21)27-14-13-18-7-3-2-4-8-18;;/h2-4,7-8,11-12,16,21H,5-6,9-10,13-15H2,1H3,(H2,26,30)(H,27,28)(H,29,32);2*1H/t21-;;/m0../s1.
What are the key properties of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-(2-phenylethylamino)-7,8,9,10-tetrahydro-6H-pyrazino[1,2-a]azepine-6-carboxamide;dihydrochloride?
(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-(2-phenylethylamino)-7,8,9,10-tetrahydro-6H-pyrazino[1,2-a]azepine-6-carboxamide;dihydrochloride has a molecular weight of 519.48 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-(2-phenylethylamino)-7,8,9,10-tetrahydro-6H-pyrazino[1,2-a]azepine-6-carboxamide;dihydrochloride is sourced from PubChem (CID 70250292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).