N-[5-[bis(cyclopentylmethyl)amino]-2-[(3E)-2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]acetamide

C34H35Cl3N4O4 — CID 154595441

IUPACN-[5-[bis(cyclopentylmethyl)amino]-2-[(3E)-2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cc(N(CC2CCCC2)CC2CCCC2)ccc1C1=C(O)/C(=C2\C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2C)C1=O
InChIInChI=1S/C34H35Cl3N4O4/c1-18-28(34(45)41(39-18)31-25(36)13-22(35)14-26(31)37)30-32(43)29(33(30)44)24-12-11-23(15-27(24)38-19(2)42)40(16-20-7-3-4-8-20)17-21-9-5-6-10-21/h11-15,20-21,43H,3-10,16-17H2,1-2H3,(H,38,42)/b30-28+
InChIKeyUNMVIXHIAWSPOJ-SJCQXOIGSA-N
MW670.04 g/mol
LogP8.36
Rot. Bonds8

About N-[5-[bis(cyclopentylmethyl)amino]-2-[(3E)-2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]acetamide

N-[5-[bis(cyclopentylmethyl)amino]-2-[(3E)-2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]acetamide (PubChem CID 154595441) has the molecular formula C34H35Cl3N4O4 and a molecular weight of 670.04 g/mol. Its IUPAC name is N-[5-[bis(cyclopentylmethyl)amino]-2-[(3E)-2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[bis(cyclopentylmethyl)amino]-2-[(3E)-2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]acetamide
PubChem CID154595441
Molecular FormulaC34H35Cl3N4O4
Molecular Weight670.04 g/mol
Exact Mass668.17
IUPAC NameN-[5-[bis(cyclopentylmethyl)amino]-2-[(3E)-2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cc(N(CC2CCCC2)CC2CCCC2)ccc1C1=C(O)/C(=C2\C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2C)C1=O
InChIInChI=1S/C34H35Cl3N4O4/c1-18-28(34(45)41(39-18)31-25(36)13-22(35)14-26(31)37)30-32(43)29(33(30)44)24-12-11-23(15-27(24)38-19(2)42)40(16-20-7-3-4-8-20)17-21-9-5-6-10-21/h11-15,20-21,43H,3-10,16-17H2,1-2H3,(H,38,42)/b30-28+
InChIKeyUNMVIXHIAWSPOJ-SJCQXOIGSA-N
XLogP8.36
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.04
LogP ≤ 58.36
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'}

Analyze N-[5-[bis(cyclopentylmethyl)amino]-2-[(3E)-2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide
CID 154595519
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
N-[5-[bis(3-cyclopentylpropyl)amino]-2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide
CID 154595540
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
N-[5-[bis(3-cyclopentyl-3-oxopropyl)amino]-2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide
CID 162284395
N-[2-[(3Z)-3-[1-tert-butyl-3-(cyclopentylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-3-cyclopentylpropanamide
CID 155648604
N-[2-[(3Z)-3-[1-tert-butyl-3-(2-cyclopentylethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,4,5-trimethylbenzamide
CID 167335099
N-[5-(diethylamino)-2-[2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-2-ium-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]-3-[dimethylamino(methyl)amino]propanamide
CID 174112816
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
N-[2-[(3E)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylpropanamide
CID 154595564
N-[2-[(3E)-3-[3-butyl-1-(2-ethylhexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2-cyclopentylacetamide
CID 166592151
N-[2-[3-[2-acetamido-4-(diethylamino)phenyl]-2-chloro-4-oxocyclobut-2-en-1-yl]-5-(diethylamino)phenyl]acetamide
CID 101202553

Frequently Asked Questions

What is the IUPAC name of N-[5-[bis(cyclopentylmethyl)amino]-2-[(3E)-2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]acetamide?
The IUPAC name of N-[5-[bis(cyclopentylmethyl)amino]-2-[(3E)-2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]acetamide (CID 154595441) is N-[5-[bis(cyclopentylmethyl)amino]-2-[(3E)-2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[5-[bis(cyclopentylmethyl)amino]-2-[(3E)-2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]acetamide?
The canonical SMILES for N-[5-[bis(cyclopentylmethyl)amino]-2-[(3E)-2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]acetamide is CC(=O)Nc1cc(N(CC2CCCC2)CC2CCCC2)ccc1C1=C(O)/C(=C2\C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2C)C1=O.
What is the InChIKey of N-[5-[bis(cyclopentylmethyl)amino]-2-[(3E)-2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]acetamide?
The InChIKey is UNMVIXHIAWSPOJ-SJCQXOIGSA-N. The full InChI is InChI=1S/C34H35Cl3N4O4/c1-18-28(34(45)41(39-18)31-25(36)13-22(35)14-26(31)37)30-32(43)29(33(30)44)24-12-11-23(15-27(24)38-19(2)42)40(16-20-7-3-4-8-20)17-21-9-5-6-10-21/h11-15,20-21,43H,3-10,16-17H2,1-2H3,(H,38,42)/b30-28+.
What are the key properties of N-[5-[bis(cyclopentylmethyl)amino]-2-[(3E)-2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]acetamide?
N-[5-[bis(cyclopentylmethyl)amino]-2-[(3E)-2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]acetamide has a molecular weight of 670.04 g/mol, XLogP of 8.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[bis(cyclopentylmethyl)amino]-2-[(3E)-2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]acetamide is sourced from PubChem (CID 154595441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).