2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide

C23H30ClN5O2 — CID 71547606

IUPAC2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide
SMILESC[C@@H](CN1CCN(C)CC1)NC(=O)C[C@H]1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21
InChIInChI=1S/C23H30ClN5O2/c1-16(14-28-8-6-27(2)7-9-28)26-22(30)12-20-13-25-23(31)21-11-18(15-29(20)21)17-4-3-5-19(24)10-17/h3-5,10-11,15-16,20H,6-9,12-14H2,1-2H3,(H,25,31)(H,26,30)/t16-,20-/m0/s1
InChIKeyXZRBWOLVBSIUFJ-JXFKEZNVSA-N
MW443.98 g/mol
LogP2.24
Rot. Bonds6

About 2-[(4S)-7-(3-chlorophenyl)-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)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide (PubChem CID 71547606) has the molecular formula C23H30ClN5O2 and a molecular weight of 443.98 g/mol. Its IUPAC name is 2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide
PubChem CID71547606
Molecular FormulaC23H30ClN5O2
Molecular Weight443.98 g/mol
Exact Mass443.21
IUPAC Name2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide
SMILESC[C@@H](CN1CCN(C)CC1)NC(=O)C[C@H]1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21
InChIInChI=1S/C23H30ClN5O2/c1-16(14-28-8-6-27(2)7-9-28)26-22(30)12-20-13-25-23(31)21-11-18(15-29(20)21)17-4-3-5-19(24)10-17/h3-5,10-11,15-16,20H,6-9,12-14H2,1-2H3,(H,25,31)(H,26,30)/t16-,20-/m0/s1
InChIKeyXZRBWOLVBSIUFJ-JXFKEZNVSA-N
XLogP2.24
TPSA69.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 23585102

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide?
The IUPAC name of 2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide (CID 71547606) is 2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide.
What is the SMILES notation for 2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide?
The canonical SMILES for 2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide is C[C@@H](CN1CCN(C)CC1)NC(=O)C[C@H]1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21.
What is the InChIKey of 2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide?
The InChIKey is XZRBWOLVBSIUFJ-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H30ClN5O2/c1-16(14-28-8-6-27(2)7-9-28)26-22(30)12-20-13-25-23(31)21-11-18(15-29(20)21)17-4-3-5-19(24)10-17/h3-5,10-11,15-16,20H,6-9,12-14H2,1-2H3,(H,25,31)(H,26,30)/t16-,20-/m0/s1.
What are the key properties of 2-[(4S)-7-(3-chlorophenyl)-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)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide has a molecular weight of 443.98 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide is sourced from PubChem (CID 71547606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).