2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;2-[(4R)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;2-[(4S)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;methane

C79H90Cl4I4N14O10 — CID 160716978

About 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;2-[(4R)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;2-[(4S)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;methane

2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;2-[(4R)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;2-[(4S)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;methane (PubChem CID 160716978) has the molecular formula C79H90Cl4I4N14O10 and a molecular weight of 2045.10 g/mol. Its IUPAC name is 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;2-[(4R)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;2-[(4S)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;methane.

Molecular Properties

• Compound Name: 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;2-[(4R)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;2-[(4S)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;methane
• PubChem CID: 160716978
• Molecular Formula: C79H90Cl4I4N14O10
• Molecular Weight: 2045.10 g/mol
• Exact Mass: 2042.19
• IUPAC Name: 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;2-[(4R)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;2-[(4S)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;methane
• SMILES: C.CCOC(=O)CC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(I)n21.C[C@@H](CN1CCN(C)CC1)NC(=O)C[C@@H]1CNC(=O)c2cc(-c3cccc(Cl)c3)c(I)n21.C[C@@H](CN1CCN(C)CC1)NC(=O)C[C@H]1CNC(=O)c2cc(-c3cccc(Cl)c3)c(I)n21.O=C(O)CC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(I)n21
• InChI: InChI=1S/2C23H29ClIN5O2.C17H16ClIN2O3.C15H12ClIN2O3.CH4/c2*1-15(14-29-8-6-28(2)7-9-29)27-21(31)11-18-13-26-23(32)20-12-19(22(25)30(18)20)16-4-3-5-17(24)10-16;1-2-24-15(22)7-12-9-20-17(23)14-8-13(16(19)21(12)14)10-4-3-5-11(18)6-10;16-9-3-1-2-8(4-9)11-6-12-15(22)18-7-10(5-13(20)21)19(12)14(11)17;/h2*3-5,10,12,15,18H,6-9,11,13-14H2,1-2H3,(H,26,32)(H,27,31);3-6,8,12H,2,7,9H2,1H3,(H,20,23);1-4,6,10H,5,7H2,(H,18,22)(H,20,21);1H4/t15-,18+;15-,18-;;;/m00.../s1
• InChIKey: RSPFMCKCQJLMKO-YNNRIDJUSA-N
• XLogP: 13.14
• TPSA: 270.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2045.10
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;2-[(4R)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;2-[(4S)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;methane?

The IUPAC name of 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;2-[(4R)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;2-[(4S)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;methane (CID 160716978) is 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;2-[(4R)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;2-[(4S)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;methane.

What is the SMILES notation for 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;2-[(4R)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;2-[(4S)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;methane?

The canonical SMILES for 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;2-[(4R)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;2-[(4S)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;methane is C.CCOC(=O)CC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(I)n21.C[C@@H](CN1CCN(C)CC1)NC(=O)C[C@@H]1CNC(=O)c2cc(-c3cccc(Cl)c3)c(I)n21.C[C@@H](CN1CCN(C)CC1)NC(=O)C[C@H]1CNC(=O)c2cc(-c3cccc(Cl)c3)c(I)n21.O=C(O)CC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(I)n21.

What is the InChIKey of 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;2-[(4R)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;2-[(4S)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;methane?

The InChIKey is RSPFMCKCQJLMKO-YNNRIDJUSA-N. The full InChI is InChI=1S/2C23H29ClIN5O2.C17H16ClIN2O3.C15H12ClIN2O3.CH4/c2*1-15(14-29-8-6-28(2)7-9-29)27-21(31)11-18-13-26-23(32)20-12-19(22(25)30(18)20)16-4-3-5-17(24)10-16;1-2-24-15(22)7-12-9-20-17(23)14-8-13(16(19)21(12)14)10-4-3-5-11(18)6-10;16-9-3-1-2-8(4-9)11-6-12-15(22)18-7-10(5-13(20)21)19(12)14(11)17;/h2*3-5,10,12,15,18H,6-9,11,13-14H2,1-2H3,(H,26,32)(H,27,31);3-6,8,12H,2,7,9H2,1H3,(H,20,23);1-4,6,10H,5,7H2,(H,18,22)(H,20,21);1H4/t15-,18+;15-,18-;;;/m00.../s1.

What are the key properties of 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;2-[(4R)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;2-[(4S)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;methane?

2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;2-[(4R)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;2-[(4S)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;methane has a molecular weight of 2045.10 g/mol, XLogP of 13.14, 19 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;2-[(4R)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;2-[(4S)-7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide;ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;methane is sourced from PubChem (CID 160716978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).