2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide

C32H42N4O4 — CID 162287767

IUPAC2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide
SMILESCCN(CC)c1ccc(C2=C(O)C(=C3C(=O)N(C(C)C4CCCC4)N=C3C)C2=O)c(NC(=O)CC2CCCC2)c1
InChIInChI=1S/C32H42N4O4/c1-5-35(6-2)23-15-16-24(25(18-23)33-26(37)17-21-11-7-8-12-21)28-30(38)29(31(28)39)27-19(3)34-36(32(27)40)20(4)22-13-9-10-14-22/h15-16,18,20-22,38H,5-14,17H2,1-4H3,(H,33,37)
InChIKeyKXGOACDUYWMRFA-UHFFFAOYSA-N
MW546.71 g/mol
LogP6.00
Rot. Bonds9

About 2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide

2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide (PubChem CID 162287767) has the molecular formula C32H42N4O4 and a molecular weight of 546.71 g/mol. Its IUPAC name is 2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide
PubChem CID162287767
Molecular FormulaC32H42N4O4
Molecular Weight546.71 g/mol
Exact Mass546.32
IUPAC Name2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide
SMILESCCN(CC)c1ccc(C2=C(O)C(=C3C(=O)N(C(C)C4CCCC4)N=C3C)C2=O)c(NC(=O)CC2CCCC2)c1
InChIInChI=1S/C32H42N4O4/c1-5-35(6-2)23-15-16-24(25(18-23)33-26(37)17-21-11-7-8-12-21)28-30(38)29(31(28)39)27-19(3)34-36(32(27)40)20(4)22-13-9-10-14-22/h15-16,18,20-22,38H,5-14,17H2,1-4H3,(H,33,37)
InChIKeyKXGOACDUYWMRFA-UHFFFAOYSA-N
XLogP6.00
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide?
The IUPAC name of 2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide (CID 162287767) is 2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide.
What is the SMILES notation for 2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide?
The canonical SMILES for 2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide is CCN(CC)c1ccc(C2=C(O)C(=C3C(=O)N(C(C)C4CCCC4)N=C3C)C2=O)c(NC(=O)CC2CCCC2)c1.
What is the InChIKey of 2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide?
The InChIKey is KXGOACDUYWMRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O4/c1-5-35(6-2)23-15-16-24(25(18-23)33-26(37)17-21-11-7-8-12-21)28-30(38)29(31(28)39)27-19(3)34-36(32(27)40)20(4)22-13-9-10-14-22/h15-16,18,20-22,38H,5-14,17H2,1-4H3,(H,33,37).
What are the key properties of 2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide?
2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide has a molecular weight of 546.71 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide is sourced from PubChem (CID 162287767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).