(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-dipyridin-2-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;tetrahydrochloride

C27H32Cl4N8O2 — CID 20678777

IUPAC(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-dipyridin-2-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;tetrahydrochloride
SMILESCc1nc(N)ccc1CNC(=O)[C@@H]1CCc2cnc(NCC(c3ccccn3)c3ccccn3)c(=O)n21.Cl.Cl.Cl.Cl
InChIInChI=1S/C27H28N8O2.4ClH/c1-17-18(8-11-24(28)34-17)14-33-26(36)23-10-9-19-15-31-25(27(37)35(19)23)32-16-20(21-6-2-4-12-29-21)22-7-3-5-13-30-22;;;;/h2-8,11-13,15,20,23H,9-10,14,16H2,1H3,(H2,28,34)(H,31,32)(H,33,36);4*1H/t23-;;;;/m0..../s1
InChIKeyXTBOSOZQLQSNQQ-DOXBVADSSA-N
MW642.42 g/mol
LogP4.05
Rot. Bonds8

About (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-dipyridin-2-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;tetrahydrochloride

(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-dipyridin-2-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;tetrahydrochloride (PubChem CID 20678777) has the molecular formula C27H32Cl4N8O2 and a molecular weight of 642.42 g/mol. Its IUPAC name is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-dipyridin-2-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;tetrahydrochloride.

Molecular Properties

Compound Name(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-dipyridin-2-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;tetrahydrochloride
PubChem CID20678777
Molecular FormulaC27H32Cl4N8O2
Molecular Weight642.42 g/mol
Exact Mass640.14
IUPAC Name(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-dipyridin-2-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;tetrahydrochloride
SMILESCc1nc(N)ccc1CNC(=O)[C@@H]1CCc2cnc(NCC(c3ccccn3)c3ccccn3)c(=O)n21.Cl.Cl.Cl.Cl
InChIInChI=1S/C27H28N8O2.4ClH/c1-17-18(8-11-24(28)34-17)14-33-26(36)23-10-9-19-15-31-25(27(37)35(19)23)32-16-20(21-6-2-4-12-29-21)22-7-3-5-13-30-22;;;;/h2-8,11-13,15,20,23H,9-10,14,16H2,1H3,(H2,28,34)(H,31,32)(H,33,36);4*1H/t23-;;;;/m0..../s1
InChIKeyXTBOSOZQLQSNQQ-DOXBVADSSA-N
XLogP4.05
TPSA140.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.42
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-dipyridin-2-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;tetrahydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-dipyridin-2-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;tetrahydrochloride?
The IUPAC name of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-dipyridin-2-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;tetrahydrochloride (CID 20678777) is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-dipyridin-2-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;tetrahydrochloride.
What is the SMILES notation for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-dipyridin-2-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;tetrahydrochloride?
The canonical SMILES for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-dipyridin-2-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;tetrahydrochloride is Cc1nc(N)ccc1CNC(=O)[C@@H]1CCc2cnc(NCC(c3ccccn3)c3ccccn3)c(=O)n21.Cl.Cl.Cl.Cl.
What is the InChIKey of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-dipyridin-2-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;tetrahydrochloride?
The InChIKey is XTBOSOZQLQSNQQ-DOXBVADSSA-N. The full InChI is InChI=1S/C27H28N8O2.4ClH/c1-17-18(8-11-24(28)34-17)14-33-26(36)23-10-9-19-15-31-25(27(37)35(19)23)32-16-20(21-6-2-4-12-29-21)22-7-3-5-13-30-22;;;;/h2-8,11-13,15,20,23H,9-10,14,16H2,1H3,(H2,28,34)(H,31,32)(H,33,36);4*1H/t23-;;;;/m0..../s1.
What are the key properties of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-dipyridin-2-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;tetrahydrochloride?
(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-dipyridin-2-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;tetrahydrochloride has a molecular weight of 642.42 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-dipyridin-2-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;tetrahydrochloride is sourced from PubChem (CID 20678777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).