2-[(4S)-7-(3-chloro-4-hydroxyphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide;dihydrobromide

C28H40Br2ClN5O3 — CID 129275264

IUPAC2-[(4S)-7-(3-chloro-4-hydroxyphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide;dihydrobromide
SMILESBr.Br.CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4ccc(O)c(Cl)c4)cn32)C2CCCCC2)CC1
InChIInChI=1S/C28H38ClN5O3.2BrH/c1-32-9-11-33(12-10-32)18-24(19-5-3-2-4-6-19)31-27(36)15-22-16-30-28(37)25-14-21(17-34(22)25)20-7-8-26(35)23(29)13-20;;/h7-8,13-14,17,19,22,24,35H,2-6,9-12,15-16,18H2,1H3,(H,30,37)(H,31,36);2*1H/t22-,24+;;/m0../s1
InChIKeyYSKBRZUWTIBDAQ-PRMRSNQMSA-N
MW689.92 g/mol
LogP4.66
Rot. Bonds7

About 2-[(4S)-7-(3-chloro-4-hydroxyphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide;dihydrobromide

2-[(4S)-7-(3-chloro-4-hydroxyphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide;dihydrobromide (PubChem CID 129275264) has the molecular formula C28H40Br2ClN5O3 and a molecular weight of 689.92 g/mol. Its IUPAC name is 2-[(4S)-7-(3-chloro-4-hydroxyphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide;dihydrobromide.

Molecular Properties

Compound Name2-[(4S)-7-(3-chloro-4-hydroxyphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide;dihydrobromide
PubChem CID129275264
Molecular FormulaC28H40Br2ClN5O3
Molecular Weight689.92 g/mol
Exact Mass687.12
IUPAC Name2-[(4S)-7-(3-chloro-4-hydroxyphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide;dihydrobromide
SMILESBr.Br.CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4ccc(O)c(Cl)c4)cn32)C2CCCCC2)CC1
InChIInChI=1S/C28H38ClN5O3.2BrH/c1-32-9-11-33(12-10-32)18-24(19-5-3-2-4-6-19)31-27(36)15-22-16-30-28(37)25-14-21(17-34(22)25)20-7-8-26(35)23(29)13-20;;/h7-8,13-14,17,19,22,24,35H,2-6,9-12,15-16,18H2,1H3,(H,30,37)(H,31,36);2*1H/t22-,24+;;/m0../s1
InChIKeyYSKBRZUWTIBDAQ-PRMRSNQMSA-N
XLogP4.66
TPSA89.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.92
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(4S)-7-(3-chloro-4-hydroxyphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide;dihydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-7-(3-chloro-4-hydroxyphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide;dihydrobromide?
The IUPAC name of 2-[(4S)-7-(3-chloro-4-hydroxyphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide;dihydrobromide (CID 129275264) is 2-[(4S)-7-(3-chloro-4-hydroxyphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide;dihydrobromide.
What is the SMILES notation for 2-[(4S)-7-(3-chloro-4-hydroxyphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide;dihydrobromide?
The canonical SMILES for 2-[(4S)-7-(3-chloro-4-hydroxyphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide;dihydrobromide is Br.Br.CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4ccc(O)c(Cl)c4)cn32)C2CCCCC2)CC1.
What is the InChIKey of 2-[(4S)-7-(3-chloro-4-hydroxyphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide;dihydrobromide?
The InChIKey is YSKBRZUWTIBDAQ-PRMRSNQMSA-N. The full InChI is InChI=1S/C28H38ClN5O3.2BrH/c1-32-9-11-33(12-10-32)18-24(19-5-3-2-4-6-19)31-27(36)15-22-16-30-28(37)25-14-21(17-34(22)25)20-7-8-26(35)23(29)13-20;;/h7-8,13-14,17,19,22,24,35H,2-6,9-12,15-16,18H2,1H3,(H,30,37)(H,31,36);2*1H/t22-,24+;;/m0../s1.
What are the key properties of 2-[(4S)-7-(3-chloro-4-hydroxyphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide;dihydrobromide?
2-[(4S)-7-(3-chloro-4-hydroxyphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide;dihydrobromide has a molecular weight of 689.92 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-7-(3-chloro-4-hydroxyphenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide;dihydrobromide is sourced from PubChem (CID 129275264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).