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

C26H36ClN5O2 — CID 71547773

IUPAC2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide
SMILESCN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4cccc(Cl)c4)cn32)C(C)(C)C)CC1
InChIInChI=1S/C26H36ClN5O2/c1-26(2,3)23(17-31-10-8-30(4)9-11-31)29-24(33)14-21-15-28-25(34)22-13-19(16-32(21)22)18-6-5-7-20(27)12-18/h5-7,12-13,16,21,23H,8-11,14-15,17H2,1-4H3,(H,28,34)(H,29,33)/t21-,23+/m0/s1
InChIKeyQUKALHWYSNHRNQ-JTHBVZDNSA-N
MW486.06 g/mol
LogP3.26
Rot. Bonds6

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

2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide (PubChem CID 71547773) has the molecular formula C26H36ClN5O2 and a molecular weight of 486.06 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)-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-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)-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide
PubChem CID71547773
Molecular FormulaC26H36ClN5O2
Molecular Weight486.06 g/mol
Exact Mass485.26
IUPAC Name2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide
SMILESCN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4cccc(Cl)c4)cn32)C(C)(C)C)CC1
InChIInChI=1S/C26H36ClN5O2/c1-26(2,3)23(17-31-10-8-30(4)9-11-31)29-24(33)14-21-15-28-25(34)22-13-19(16-32(21)22)18-6-5-7-20(27)12-18/h5-7,12-13,16,21,23H,8-11,14-15,17H2,1-4H3,(H,28,34)(H,29,33)/t21-,23+/m0/s1
InChIKeyQUKALHWYSNHRNQ-JTHBVZDNSA-N
XLogP3.26
TPSA69.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.06
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide with MolForge

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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)-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-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)-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide (CID 71547773) is 2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-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)-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-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)-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide is CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4cccc(Cl)c4)cn32)C(C)(C)C)CC1.
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)-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide?
The InChIKey is QUKALHWYSNHRNQ-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H36ClN5O2/c1-26(2,3)23(17-31-10-8-30(4)9-11-31)29-24(33)14-21-15-28-25(34)22-13-19(16-32(21)22)18-6-5-7-20(27)12-18/h5-7,12-13,16,21,23H,8-11,14-15,17H2,1-4H3,(H,28,34)(H,29,33)/t21-,23+/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)-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide?
2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide has a molecular weight of 486.06 g/mol, XLogP of 3.26, 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)-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide is sourced from PubChem (CID 71547773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).