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

C39H54N4O4 — CID 155648589

IUPACN-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide
SMILESCCN(CC)c1ccc(C2=C(O)/C(=C3/C(=O)N(C(C4CCCCC4)C4CCCCC4)N=C3CCC3CCCC3)C2=O)c(NC(C)=O)c1
InChIInChI=1S/C39H54N4O4/c1-4-42(5-2)29-21-22-30(32(24-29)40-25(3)44)33-37(45)35(38(33)46)34-31(23-20-26-14-12-13-15-26)41-43(39(34)47)36(27-16-8-6-9-17-27)28-18-10-7-11-19-28/h21-22,24,26-28,36,45H,4-20,23H2,1-3H3,(H,40,44)/b35-34-
InChIKeyLWIXOUVVCWUJCE-KNWKATPGSA-N
MW642.89 g/mol
LogP8.34
Rot. Bonds11

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

N-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide (PubChem CID 155648589) has the molecular formula C39H54N4O4 and a molecular weight of 642.89 g/mol. Its IUPAC name is N-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide
PubChem CID155648589
Molecular FormulaC39H54N4O4
Molecular Weight642.89 g/mol
Exact Mass642.41
IUPAC NameN-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide
SMILESCCN(CC)c1ccc(C2=C(O)/C(=C3/C(=O)N(C(C4CCCCC4)C4CCCCC4)N=C3CCC3CCCC3)C2=O)c(NC(C)=O)c1
InChIInChI=1S/C39H54N4O4/c1-4-42(5-2)29-21-22-30(32(24-29)40-25(3)44)33-37(45)35(38(33)46)34-31(23-20-26-14-12-13-15-26)41-43(39(34)47)36(27-16-8-6-9-17-27)28-18-10-7-11-19-28/h21-22,24,26-28,36,45H,4-20,23H2,1-3H3,(H,40,44)/b35-34-
InChIKeyLWIXOUVVCWUJCE-KNWKATPGSA-N
XLogP8.34
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.89
LogP ≤ 58.34
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 N-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide?
The IUPAC name of N-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide (CID 155648589) is N-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide.
What is the SMILES notation for N-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide?
The canonical SMILES for N-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide is CCN(CC)c1ccc(C2=C(O)/C(=C3/C(=O)N(C(C4CCCCC4)C4CCCCC4)N=C3CCC3CCCC3)C2=O)c(NC(C)=O)c1.
What is the InChIKey of N-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide?
The InChIKey is LWIXOUVVCWUJCE-KNWKATPGSA-N. The full InChI is InChI=1S/C39H54N4O4/c1-4-42(5-2)29-21-22-30(32(24-29)40-25(3)44)33-37(45)35(38(33)46)34-31(23-20-26-14-12-13-15-26)41-43(39(34)47)36(27-16-8-6-9-17-27)28-18-10-7-11-19-28/h21-22,24,26-28,36,45H,4-20,23H2,1-3H3,(H,40,44)/b35-34-.
What are the key properties of N-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide?
N-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide has a molecular weight of 642.89 g/mol, XLogP of 8.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide is sourced from PubChem (CID 155648589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).