4-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide

C26H26ClN5O3 — CID 135984949

IUPAC4-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCN1CCN(CCNC(=O)c2ccc(-c3[nH]c(O)c4c3C(=O)N=C4c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C26H26ClN5O3/c1-31-12-14-32(15-13-31)11-10-28-24(33)18-4-2-16(3-5-18)22-20-21(26(35)29-22)23(30-25(20)34)17-6-8-19(27)9-7-17/h2-9,29,35H,10-15H2,1H3,(H,28,33)
InChIKeyKDAKAVYNVKCBJC-UHFFFAOYSA-N
MW491.98 g/mol
LogP3.01
Rot. Bonds6

About 4-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide

4-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide (PubChem CID 135984949) has the molecular formula C26H26ClN5O3 and a molecular weight of 491.98 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
PubChem CID135984949
Molecular FormulaC26H26ClN5O3
Molecular Weight491.98 g/mol
Exact Mass491.17
IUPAC Name4-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCN1CCN(CCNC(=O)c2ccc(-c3[nH]c(O)c4c3C(=O)N=C4c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C26H26ClN5O3/c1-31-12-14-32(15-13-31)11-10-28-24(33)18-4-2-16(3-5-18)22-20-21(26(35)29-22)23(30-25(20)34)17-6-8-19(27)9-7-17/h2-9,29,35H,10-15H2,1H3,(H,28,33)
InChIKeyKDAKAVYNVKCBJC-UHFFFAOYSA-N
XLogP3.01
TPSA101.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of 4-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide (CID 135984949) is 4-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide is CN1CCN(CCNC(=O)c2ccc(-c3[nH]c(O)c4c3C(=O)N=C4c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is KDAKAVYNVKCBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O3/c1-31-12-14-32(15-13-31)11-10-28-24(33)18-4-2-16(3-5-18)22-20-21(26(35)29-22)23(30-25(20)34)17-6-8-19(27)9-7-17/h2-9,29,35H,10-15H2,1H3,(H,28,33).
What are the key properties of 4-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
4-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 491.98 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 135984949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).