N-[2-[3-[3-(2-cyclopentylethyl)-1-(2,6-dimethylcyclohexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide

C38H54N4O4 — CID 162288792

IUPACN-[2-[3-[3-(2-cyclopentylethyl)-1-(2,6-dimethylcyclohexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide
SMILESCCN(CC)c1ccc(C2=C(O)C(=C3C(=O)N(C4C(C)CCCC4C)N=C3CCC3CCCC3)C2=O)c(NC(=O)C(C)(C)CC)c1
InChIInChI=1S/C38H54N4O4/c1-8-38(6,7)37(46)39-29-22-26(41(9-2)10-3)19-20-27(29)30-34(43)32(35(30)44)31-28(21-18-25-16-11-12-17-25)40-42(36(31)45)33-23(4)14-13-15-24(33)5/h19-20,22-25,33,43H,8-18,21H2,1-7H3,(H,39,46)
InChIKeyMDJKDNXYZFBJRY-UHFFFAOYSA-N
MW630.87 g/mol
LogP8.05
Rot. Bonds11

About N-[2-[3-[3-(2-cyclopentylethyl)-1-(2,6-dimethylcyclohexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide

N-[2-[3-[3-(2-cyclopentylethyl)-1-(2,6-dimethylcyclohexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide (PubChem CID 162288792) has the molecular formula C38H54N4O4 and a molecular weight of 630.87 g/mol. Its IUPAC name is N-[2-[3-[3-(2-cyclopentylethyl)-1-(2,6-dimethylcyclohexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-[3-[3-(2-cyclopentylethyl)-1-(2,6-dimethylcyclohexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide
PubChem CID162288792
Molecular FormulaC38H54N4O4
Molecular Weight630.87 g/mol
Exact Mass630.41
IUPAC NameN-[2-[3-[3-(2-cyclopentylethyl)-1-(2,6-dimethylcyclohexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide
SMILESCCN(CC)c1ccc(C2=C(O)C(=C3C(=O)N(C4C(C)CCCC4C)N=C3CCC3CCCC3)C2=O)c(NC(=O)C(C)(C)CC)c1
InChIInChI=1S/C38H54N4O4/c1-8-38(6,7)37(46)39-29-22-26(41(9-2)10-3)19-20-27(29)30-34(43)32(35(30)44)31-28(21-18-25-16-11-12-17-25)40-42(36(31)45)33-23(4)14-13-15-24(33)5/h19-20,22-25,33,43H,8-18,21H2,1-7H3,(H,39,46)
InChIKeyMDJKDNXYZFBJRY-UHFFFAOYSA-N
XLogP8.05
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.87
LogP ≤ 58.05
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-(2,6-dimethylcyclohexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide?
The IUPAC name of N-[2-[3-[3-(2-cyclopentylethyl)-1-(2,6-dimethylcyclohexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide (CID 162288792) is N-[2-[3-[3-(2-cyclopentylethyl)-1-(2,6-dimethylcyclohexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[2-[3-[3-(2-cyclopentylethyl)-1-(2,6-dimethylcyclohexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[2-[3-[3-(2-cyclopentylethyl)-1-(2,6-dimethylcyclohexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide is CCN(CC)c1ccc(C2=C(O)C(=C3C(=O)N(C4C(C)CCCC4C)N=C3CCC3CCCC3)C2=O)c(NC(=O)C(C)(C)CC)c1.
What is the InChIKey of N-[2-[3-[3-(2-cyclopentylethyl)-1-(2,6-dimethylcyclohexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide?
The InChIKey is MDJKDNXYZFBJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N4O4/c1-8-38(6,7)37(46)39-29-22-26(41(9-2)10-3)19-20-27(29)30-34(43)32(35(30)44)31-28(21-18-25-16-11-12-17-25)40-42(36(31)45)33-23(4)14-13-15-24(33)5/h19-20,22-25,33,43H,8-18,21H2,1-7H3,(H,39,46).
What are the key properties of N-[2-[3-[3-(2-cyclopentylethyl)-1-(2,6-dimethylcyclohexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide?
N-[2-[3-[3-(2-cyclopentylethyl)-1-(2,6-dimethylcyclohexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide has a molecular weight of 630.87 g/mol, XLogP of 8.05, 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-(2,6-dimethylcyclohexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 162288792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).