(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-[2-(5-phenyl-2-pyridinyl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride

C28H31Cl2N7O2 — CID 70249443

IUPAC(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-[2-(5-phenyl-2-pyridinyl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride
SMILESCc1nc(N)ccc1CNC(=O)[C@@H]1CCc2cnc(NCCc3ccc(-c4ccccc4)cn3)c(=O)n21.Cl.Cl
InChIInChI=1S/C28H29N7O2.2ClH/c1-18-20(8-12-25(29)34-18)15-33-27(36)24-11-10-23-17-32-26(28(37)35(23)24)30-14-13-22-9-7-21(16-31-22)19-5-3-2-4-6-19;;/h2-9,12,16-17,24H,10-11,13-15H2,1H3,(H2,29,34)(H,30,32)(H,33,36);2*1H/t24-;;/m0../s1
InChIKeyQRKAVQHWUVOCDZ-ASMAMLKCSA-N
MW568.51 g/mol
LogP3.89
Rot. Bonds8

About (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-[2-(5-phenyl-2-pyridinyl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride

(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-[2-(5-phenyl-2-pyridinyl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride (PubChem CID 70249443) has the molecular formula C28H31Cl2N7O2 and a molecular weight of 568.51 g/mol. Its IUPAC name is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-[2-(5-phenyl-2-pyridinyl)ethylamino]-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]-4-oxo-3-[2-(5-phenyl-2-pyridinyl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride
PubChem CID70249443
Molecular FormulaC28H31Cl2N7O2
Molecular Weight568.51 g/mol
Exact Mass567.19
IUPAC Name(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-[2-(5-phenyl-2-pyridinyl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride
SMILESCc1nc(N)ccc1CNC(=O)[C@@H]1CCc2cnc(NCCc3ccc(-c4ccccc4)cn3)c(=O)n21.Cl.Cl
InChIInChI=1S/C28H29N7O2.2ClH/c1-18-20(8-12-25(29)34-18)15-33-27(36)24-11-10-23-17-32-26(28(37)35(23)24)30-14-13-22-9-7-21(16-31-22)19-5-3-2-4-6-19;;/h2-9,12,16-17,24H,10-11,13-15H2,1H3,(H2,29,34)(H,30,32)(H,33,36);2*1H/t24-;;/m0../s1
InChIKeyQRKAVQHWUVOCDZ-ASMAMLKCSA-N
XLogP3.89
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.51
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-[2-(5-phenyl-2-pyridinyl)ethylamino]-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]-4-oxo-3-[2-(5-phenyl-2-pyridinyl)ethylamino]-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]-4-oxo-3-[2-(5-phenyl-2-pyridinyl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride (CID 70249443) is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-[2-(5-phenyl-2-pyridinyl)ethylamino]-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]-4-oxo-3-[2-(5-phenyl-2-pyridinyl)ethylamino]-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]-4-oxo-3-[2-(5-phenyl-2-pyridinyl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride is Cc1nc(N)ccc1CNC(=O)[C@@H]1CCc2cnc(NCCc3ccc(-c4ccccc4)cn3)c(=O)n21.Cl.Cl.
What is the InChIKey of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-[2-(5-phenyl-2-pyridinyl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride?
The InChIKey is QRKAVQHWUVOCDZ-ASMAMLKCSA-N. The full InChI is InChI=1S/C28H29N7O2.2ClH/c1-18-20(8-12-25(29)34-18)15-33-27(36)24-11-10-23-17-32-26(28(37)35(23)24)30-14-13-22-9-7-21(16-31-22)19-5-3-2-4-6-19;;/h2-9,12,16-17,24H,10-11,13-15H2,1H3,(H2,29,34)(H,30,32)(H,33,36);2*1H/t24-;;/m0../s1.
What are the key properties of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-[2-(5-phenyl-2-pyridinyl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride?
(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-[2-(5-phenyl-2-pyridinyl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride has a molecular weight of 568.51 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-(5-phenyl-2-pyridinyl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride is sourced from PubChem (CID 70249443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).