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

C27H30Cl2N6O2 — CID 70249075

IUPAC(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2-naphthalen-1-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride
SMILESCc1nc(N)ccc1CNC(=O)[C@@H]1CCc2cnc(NCCc3cccc4ccccc34)c(=O)n21.Cl.Cl
InChIInChI=1S/C27H28N6O2.2ClH/c1-17-20(9-12-24(28)32-17)15-31-26(34)23-11-10-21-16-30-25(27(35)33(21)23)29-14-13-19-7-4-6-18-5-2-3-8-22(18)19;;/h2-9,12,16,23H,10-11,13-15H2,1H3,(H2,28,32)(H,29,30)(H,31,34);2*1H/t23-;;/m0../s1
InChIKeyWGMMLAOPJPGMMZ-IFUPQEAVSA-N
MW541.48 g/mol
LogP3.98
Rot. Bonds7

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

(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2-naphthalen-1-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride (PubChem CID 70249075) has the molecular formula C27H30Cl2N6O2 and a molecular weight of 541.48 g/mol. Its IUPAC name is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2-naphthalen-1-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2-naphthalen-1-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride
PubChem CID70249075
Molecular FormulaC27H30Cl2N6O2
Molecular Weight541.48 g/mol
Exact Mass540.18
IUPAC Name(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2-naphthalen-1-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride
SMILESCc1nc(N)ccc1CNC(=O)[C@@H]1CCc2cnc(NCCc3cccc4ccccc34)c(=O)n21.Cl.Cl
InChIInChI=1S/C27H28N6O2.2ClH/c1-17-20(9-12-24(28)32-17)15-31-26(34)23-11-10-21-16-30-25(27(35)33(21)23)29-14-13-19-7-4-6-18-5-2-3-8-22(18)19;;/h2-9,12,16,23H,10-11,13-15H2,1H3,(H2,28,32)(H,29,30)(H,31,34);2*1H/t23-;;/m0../s1
InChIKeyWGMMLAOPJPGMMZ-IFUPQEAVSA-N
XLogP3.98
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.48
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2-naphthalen-1-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-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]-3-(2-naphthalen-1-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride?
The IUPAC name of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2-naphthalen-1-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride (CID 70249075) is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2-naphthalen-1-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride.
What is the SMILES notation for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2-naphthalen-1-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride?
The canonical SMILES for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2-naphthalen-1-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride is Cc1nc(N)ccc1CNC(=O)[C@@H]1CCc2cnc(NCCc3cccc4ccccc34)c(=O)n21.Cl.Cl.
What is the InChIKey of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2-naphthalen-1-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride?
The InChIKey is WGMMLAOPJPGMMZ-IFUPQEAVSA-N. The full InChI is InChI=1S/C27H28N6O2.2ClH/c1-17-20(9-12-24(28)32-17)15-31-26(34)23-11-10-21-16-30-25(27(35)33(21)23)29-14-13-19-7-4-6-18-5-2-3-8-22(18)19;;/h2-9,12,16,23H,10-11,13-15H2,1H3,(H2,28,32)(H,29,30)(H,31,34);2*1H/t23-;;/m0../s1.
What are the key properties of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2-naphthalen-1-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride?
(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2-naphthalen-1-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride has a molecular weight of 541.48 g/mol, XLogP of 3.98, 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]-3-(2-naphthalen-1-ylethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride is sourced from PubChem (CID 70249075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).