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

C29H32Cl2N6O3 — CID 70250228

IUPAC(6S,8R)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-diphenylethylamino)-8-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride
SMILESCc1nc(N)ccc1CNC(=O)[C@@H]1C[C@@H](O)c2cnc(NCC(c3ccccc3)c3ccccc3)c(=O)n21.Cl.Cl
InChIInChI=1S/C29H30N6O3.2ClH/c1-18-21(12-13-26(30)34-18)15-33-28(37)23-14-25(36)24-17-32-27(29(38)35(23)24)31-16-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20;;/h2-13,17,22-23,25,36H,14-16H2,1H3,(H2,30,34)(H,31,32)(H,33,37);2*1H/t23-,25+;;/m0../s1
InChIKeyOPJKWEVTXQUETA-CRCUHRJOSA-N
MW583.52 g/mol
LogP3.91
Rot. Bonds8

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

(6S,8R)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-diphenylethylamino)-8-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride (PubChem CID 70250228) has the molecular formula C29H32Cl2N6O3 and a molecular weight of 583.52 g/mol. Its IUPAC name is (6S,8R)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-diphenylethylamino)-8-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(6S,8R)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-diphenylethylamino)-8-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride
PubChem CID70250228
Molecular FormulaC29H32Cl2N6O3
Molecular Weight583.52 g/mol
Exact Mass582.19
IUPAC Name(6S,8R)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-diphenylethylamino)-8-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride
SMILESCc1nc(N)ccc1CNC(=O)[C@@H]1C[C@@H](O)c2cnc(NCC(c3ccccc3)c3ccccc3)c(=O)n21.Cl.Cl
InChIInChI=1S/C29H30N6O3.2ClH/c1-18-21(12-13-26(30)34-18)15-33-28(37)23-14-25(36)24-17-32-27(29(38)35(23)24)31-16-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20;;/h2-13,17,22-23,25,36H,14-16H2,1H3,(H2,30,34)(H,31,32)(H,33,37);2*1H/t23-,25+;;/m0../s1
InChIKeyOPJKWEVTXQUETA-CRCUHRJOSA-N
XLogP3.91
TPSA135.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.52
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (6S,8R)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-diphenylethylamino)-8-hydroxy-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,8R)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-diphenylethylamino)-8-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride?
The IUPAC name of (6S,8R)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-diphenylethylamino)-8-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride (CID 70250228) is (6S,8R)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-diphenylethylamino)-8-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride.
What is the SMILES notation for (6S,8R)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-diphenylethylamino)-8-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride?
The canonical SMILES for (6S,8R)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-diphenylethylamino)-8-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride is Cc1nc(N)ccc1CNC(=O)[C@@H]1C[C@@H](O)c2cnc(NCC(c3ccccc3)c3ccccc3)c(=O)n21.Cl.Cl.
What is the InChIKey of (6S,8R)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-diphenylethylamino)-8-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride?
The InChIKey is OPJKWEVTXQUETA-CRCUHRJOSA-N. The full InChI is InChI=1S/C29H30N6O3.2ClH/c1-18-21(12-13-26(30)34-18)15-33-28(37)23-14-25(36)24-17-32-27(29(38)35(23)24)31-16-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20;;/h2-13,17,22-23,25,36H,14-16H2,1H3,(H2,30,34)(H,31,32)(H,33,37);2*1H/t23-,25+;;/m0../s1.
What are the key properties of (6S,8R)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-diphenylethylamino)-8-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride?
(6S,8R)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-diphenylethylamino)-8-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride has a molecular weight of 583.52 g/mol, XLogP of 3.91, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(2,2-diphenylethylamino)-8-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride is sourced from PubChem (CID 70250228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).