(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(4,15-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylmethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride

C29H32Cl2N8O2 — CID 70249050

IUPAC(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(4,15-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylmethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride
SMILESCc1nc(N)ccc1CNC(=O)[C@@H]1CCc2cnc(NCC3c4ncccc4CCc4cccnc43)c(=O)n21.Cl.Cl
InChIInChI=1S/C29H30N8O2.2ClH/c1-17-20(8-11-24(30)36-17)14-35-28(38)23-10-9-21-15-33-27(29(39)37(21)23)34-16-22-25-18(4-2-12-31-25)6-7-19-5-3-13-32-26(19)22;;/h2-5,8,11-13,15,22-23H,6-7,9-10,14,16H2,1H3,(H2,30,36)(H,33,34)(H,35,38);2*1H/t23-;;/m0../s1
InChIKeyWWYUMUDLHNAYSG-IFUPQEAVSA-N
MW595.54 g/mol
LogP3.31
Rot. Bonds6

About (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(4,15-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylmethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride

(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(4,15-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylmethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride (PubChem CID 70249050) has the molecular formula C29H32Cl2N8O2 and a molecular weight of 595.54 g/mol. Its IUPAC name is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(4,15-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylmethylamino)-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-(4,15-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylmethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride
PubChem CID70249050
Molecular FormulaC29H32Cl2N8O2
Molecular Weight595.54 g/mol
Exact Mass594.20
IUPAC Name(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(4,15-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylmethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride
SMILESCc1nc(N)ccc1CNC(=O)[C@@H]1CCc2cnc(NCC3c4ncccc4CCc4cccnc43)c(=O)n21.Cl.Cl
InChIInChI=1S/C29H30N8O2.2ClH/c1-17-20(8-11-24(30)36-17)14-35-28(38)23-10-9-21-15-33-27(29(39)37(21)23)34-16-22-25-18(4-2-12-31-25)6-7-19-5-3-13-32-26(19)22;;/h2-5,8,11-13,15,22-23H,6-7,9-10,14,16H2,1H3,(H2,30,36)(H,33,34)(H,35,38);2*1H/t23-;;/m0../s1
InChIKeyWWYUMUDLHNAYSG-IFUPQEAVSA-N
XLogP3.31
TPSA140.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.54
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(4,15-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylmethylamino)-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-(4,15-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylmethylamino)-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-(4,15-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylmethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride (CID 70249050) is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(4,15-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylmethylamino)-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-(4,15-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylmethylamino)-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-(4,15-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylmethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride is Cc1nc(N)ccc1CNC(=O)[C@@H]1CCc2cnc(NCC3c4ncccc4CCc4cccnc43)c(=O)n21.Cl.Cl.
What is the InChIKey of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(4,15-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylmethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride?
The InChIKey is WWYUMUDLHNAYSG-IFUPQEAVSA-N. The full InChI is InChI=1S/C29H30N8O2.2ClH/c1-17-20(8-11-24(30)36-17)14-35-28(38)23-10-9-21-15-33-27(29(39)37(21)23)34-16-22-25-18(4-2-12-31-25)6-7-19-5-3-13-32-26(19)22;;/h2-5,8,11-13,15,22-23H,6-7,9-10,14,16H2,1H3,(H2,30,36)(H,33,34)(H,35,38);2*1H/t23-;;/m0../s1.
What are the key properties of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(4,15-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylmethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride?
(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-(4,15-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylmethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride has a molecular weight of 595.54 g/mol, XLogP of 3.31, 6 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-(4,15-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylmethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride is sourced from PubChem (CID 70249050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).