N-[(6E)-6-[3-(2-acetamido-4-pyrrolidin-1-ylphenyl)-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-pentyliminocyclohexa-1,4-dien-1-yl]acetamide

C29H36N4O4 — CID 137126267

IUPACN-[(6E)-6-[3-(2-acetamido-4-pyrrolidin-1-ylphenyl)-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-pentyliminocyclohexa-1,4-dien-1-yl]acetamide
SMILESCCCCC/N=C1\C=C/C(=C2\C(O)=C(c3ccc(N4CCCC4)cc3NC(C)=O)C2O)C(NC(C)=O)=C1
InChIInChI=1S/C29H36N4O4/c1-4-5-6-13-30-20-9-11-22(24(16-20)31-18(2)34)26-28(36)27(29(26)37)23-12-10-21(33-14-7-8-15-33)17-25(23)32-19(3)35/h9-12,16-17,28,36-37H,4-8,13-15H2,1-3H3,(H,31,34)(H,32,35)/b26-22+,30-20+
InChIKeyWWFMQBBPTWIUBL-XNEDTXOYSA-N
MW504.63 g/mol
LogP4.41
Rot. Bonds8

About N-[(6E)-6-[3-(2-acetamido-4-pyrrolidin-1-ylphenyl)-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-pentyliminocyclohexa-1,4-dien-1-yl]acetamide

N-[(6E)-6-[3-(2-acetamido-4-pyrrolidin-1-ylphenyl)-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-pentyliminocyclohexa-1,4-dien-1-yl]acetamide (PubChem CID 137126267) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is N-[(6E)-6-[3-(2-acetamido-4-pyrrolidin-1-ylphenyl)-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-pentyliminocyclohexa-1,4-dien-1-yl]acetamide.

Molecular Properties

Compound NameN-[(6E)-6-[3-(2-acetamido-4-pyrrolidin-1-ylphenyl)-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-pentyliminocyclohexa-1,4-dien-1-yl]acetamide
PubChem CID137126267
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC NameN-[(6E)-6-[3-(2-acetamido-4-pyrrolidin-1-ylphenyl)-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-pentyliminocyclohexa-1,4-dien-1-yl]acetamide
SMILESCCCCC/N=C1\C=C/C(=C2\C(O)=C(c3ccc(N4CCCC4)cc3NC(C)=O)C2O)C(NC(C)=O)=C1
InChIInChI=1S/C29H36N4O4/c1-4-5-6-13-30-20-9-11-22(24(16-20)31-18(2)34)26-28(36)27(29(26)37)23-12-10-21(33-14-7-8-15-33)17-25(23)32-19(3)35/h9-12,16-17,28,36-37H,4-8,13-15H2,1-3H3,(H,31,34)(H,32,35)/b26-22+,30-20+
InChIKeyWWFMQBBPTWIUBL-XNEDTXOYSA-N
XLogP4.41
TPSA114.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(6E)-6-[3-(2-acetamido-4-pyrrolidin-1-ylphenyl)-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-pentyliminocyclohexa-1,4-dien-1-yl]acetamide with MolForge

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Related Compounds

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CID 158568801
N-(2-methoxy-5-piperidin-1-ylphenyl)pentanamide
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N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-piperidin-1-ylphenyl]acetamide
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methyl 2-butoxy-5-piperidin-1-ylbenzoate
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CID 69120523
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N-[4-[(2-chloro-5-pyrrolidin-1-ylphenyl)sulfamoyl]phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(6E)-6-[3-(2-acetamido-4-pyrrolidin-1-ylphenyl)-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-pentyliminocyclohexa-1,4-dien-1-yl]acetamide?
The IUPAC name of N-[(6E)-6-[3-(2-acetamido-4-pyrrolidin-1-ylphenyl)-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-pentyliminocyclohexa-1,4-dien-1-yl]acetamide (CID 137126267) is N-[(6E)-6-[3-(2-acetamido-4-pyrrolidin-1-ylphenyl)-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-pentyliminocyclohexa-1,4-dien-1-yl]acetamide.
What is the SMILES notation for N-[(6E)-6-[3-(2-acetamido-4-pyrrolidin-1-ylphenyl)-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-pentyliminocyclohexa-1,4-dien-1-yl]acetamide?
The canonical SMILES for N-[(6E)-6-[3-(2-acetamido-4-pyrrolidin-1-ylphenyl)-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-pentyliminocyclohexa-1,4-dien-1-yl]acetamide is CCCCC/N=C1\C=C/C(=C2\C(O)=C(c3ccc(N4CCCC4)cc3NC(C)=O)C2O)C(NC(C)=O)=C1.
What is the InChIKey of N-[(6E)-6-[3-(2-acetamido-4-pyrrolidin-1-ylphenyl)-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-pentyliminocyclohexa-1,4-dien-1-yl]acetamide?
The InChIKey is WWFMQBBPTWIUBL-XNEDTXOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-4-5-6-13-30-20-9-11-22(24(16-20)31-18(2)34)26-28(36)27(29(26)37)23-12-10-21(33-14-7-8-15-33)17-25(23)32-19(3)35/h9-12,16-17,28,36-37H,4-8,13-15H2,1-3H3,(H,31,34)(H,32,35)/b26-22+,30-20+.
What are the key properties of N-[(6E)-6-[3-(2-acetamido-4-pyrrolidin-1-ylphenyl)-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-pentyliminocyclohexa-1,4-dien-1-yl]acetamide?
N-[(6E)-6-[3-(2-acetamido-4-pyrrolidin-1-ylphenyl)-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-pentyliminocyclohexa-1,4-dien-1-yl]acetamide has a molecular weight of 504.63 g/mol, XLogP of 4.41, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6E)-6-[3-(2-acetamido-4-pyrrolidin-1-ylphenyl)-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-pentyliminocyclohexa-1,4-dien-1-yl]acetamide is sourced from PubChem (CID 137126267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).