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

C42H60N4O4 — CID 162284411

IUPACN-[2-[3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylpropanamide
SMILESCCN(CC)c1ccc(C2=C(O)C(=C3C(=O)N(C(C4CCCCC4)C4CCCCC4)N=C3CCC3CCCC3)C2=O)c(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C42H60N4O4/c1-6-45(7-2)30-23-24-31(33(26-30)43-41(50)42(3,4)5)34-38(47)36(39(34)48)35-32(25-22-27-16-14-15-17-27)44-46(40(35)49)37(28-18-10-8-11-19-28)29-20-12-9-13-21-29/h23-24,26-29,37,47H,6-22,25H2,1-5H3,(H,43,50)
InChIKeySGXMJGDFAUYJFO-UHFFFAOYSA-N
MW684.97 g/mol
LogP9.36
Rot. Bonds11

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

N-[2-[3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylpropanamide (PubChem CID 162284411) has the molecular formula C42H60N4O4 and a molecular weight of 684.97 g/mol. Its IUPAC name is N-[2-[3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylpropanamide
PubChem CID162284411
Molecular FormulaC42H60N4O4
Molecular Weight684.97 g/mol
Exact Mass684.46
IUPAC NameN-[2-[3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylpropanamide
SMILESCCN(CC)c1ccc(C2=C(O)C(=C3C(=O)N(C(C4CCCCC4)C4CCCCC4)N=C3CCC3CCCC3)C2=O)c(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C42H60N4O4/c1-6-45(7-2)30-23-24-31(33(26-30)43-41(50)42(3,4)5)34-38(47)36(39(34)48)35-32(25-22-27-16-14-15-17-27)44-46(40(35)49)37(28-18-10-8-11-19-28)29-20-12-9-13-21-29/h23-24,26-29,37,47H,6-22,25H2,1-5H3,(H,43,50)
InChIKeySGXMJGDFAUYJFO-UHFFFAOYSA-N
XLogP9.36
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.97
LogP ≤ 59.36
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-[3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylpropanamide (CID 162284411) is N-[2-[3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylpropanamide is CCN(CC)c1ccc(C2=C(O)C(=C3C(=O)N(C(C4CCCCC4)C4CCCCC4)N=C3CCC3CCCC3)C2=O)c(NC(=O)C(C)(C)C)c1.
What is the InChIKey of N-[2-[3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylpropanamide?
The InChIKey is SGXMJGDFAUYJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N4O4/c1-6-45(7-2)30-23-24-31(33(26-30)43-41(50)42(3,4)5)34-38(47)36(39(34)48)35-32(25-22-27-16-14-15-17-27)44-46(40(35)49)37(28-18-10-8-11-19-28)29-20-12-9-13-21-29/h23-24,26-29,37,47H,6-22,25H2,1-5H3,(H,43,50).
What are the key properties of N-[2-[3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylpropanamide?
N-[2-[3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylpropanamide has a molecular weight of 684.97 g/mol, XLogP of 9.36, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 162284411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).