N-[2-[2-hydroxy-3-(6-octanoylimino-4-piperidin-1-ylcyclohexa-2,4-dien-1-ylidene)-4-oxocyclobuten-1-yl]-5-piperidin-1-ylphenyl]octanamide

C42H58N4O4 — CID 158568801

IUPACN-[2-[2-hydroxy-3-(6-octanoylimino-4-piperidin-1-ylcyclohexa-2,4-dien-1-ylidene)-4-oxocyclobuten-1-yl]-5-piperidin-1-ylphenyl]octanamide
SMILESCCCCCCCC(=O)/N=C1\C=C(N2CCCCC2)C=CC1=C1C(=O)C(c2ccc(N3CCCCC3)cc2NC(=O)CCCCCCC)=C1O
InChIInChI=1S/C42H58N4O4/c1-3-5-7-9-13-19-37(47)43-35-29-31(45-25-15-11-16-26-45)21-23-33(35)39-41(49)40(42(39)50)34-24-22-32(46-27-17-12-18-28-46)30-36(34)44-38(48)20-14-10-8-6-4-2/h21-24,29-30,49H,3-20,25-28H2,1-2H3,(H,43,47)/b40-34?,44-36+
InChIKeyOVYJMVIATVLAIZ-QEYIRJEKSA-N
MW682.95 g/mol
LogP9.39
Rot. Bonds16

About N-[2-[2-hydroxy-3-(6-octanoylimino-4-piperidin-1-ylcyclohexa-2,4-dien-1-ylidene)-4-oxocyclobuten-1-yl]-5-piperidin-1-ylphenyl]octanamide

N-[2-[2-hydroxy-3-(6-octanoylimino-4-piperidin-1-ylcyclohexa-2,4-dien-1-ylidene)-4-oxocyclobuten-1-yl]-5-piperidin-1-ylphenyl]octanamide (PubChem CID 158568801) has the molecular formula C42H58N4O4 and a molecular weight of 682.95 g/mol. Its IUPAC name is N-[2-[2-hydroxy-3-(6-octanoylimino-4-piperidin-1-ylcyclohexa-2,4-dien-1-ylidene)-4-oxocyclobuten-1-yl]-5-piperidin-1-ylphenyl]octanamide.

Molecular Properties

Compound NameN-[2-[2-hydroxy-3-(6-octanoylimino-4-piperidin-1-ylcyclohexa-2,4-dien-1-ylidene)-4-oxocyclobuten-1-yl]-5-piperidin-1-ylphenyl]octanamide
PubChem CID158568801
Molecular FormulaC42H58N4O4
Molecular Weight682.95 g/mol
Exact Mass682.45
IUPAC NameN-[2-[2-hydroxy-3-(6-octanoylimino-4-piperidin-1-ylcyclohexa-2,4-dien-1-ylidene)-4-oxocyclobuten-1-yl]-5-piperidin-1-ylphenyl]octanamide
SMILESCCCCCCCC(=O)/N=C1\C=C(N2CCCCC2)C=CC1=C1C(=O)C(c2ccc(N3CCCCC3)cc2NC(=O)CCCCCCC)=C1O
InChIInChI=1S/C42H58N4O4/c1-3-5-7-9-13-19-37(47)43-35-29-31(45-25-15-11-16-26-45)21-23-33(35)39-41(49)40(42(39)50)34-24-22-32(46-27-17-12-18-28-46)30-36(34)44-38(48)20-14-10-8-6-4-2/h21-24,29-30,49H,3-20,25-28H2,1-2H3,(H,43,47)/b40-34?,44-36+
InChIKeyOVYJMVIATVLAIZ-QEYIRJEKSA-N
XLogP9.39
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.95
LogP ≤ 59.39
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-N-[(6Z)-6-[2-hydroxy-3-[2-[[4-(hydroxyamino)-4-oxobutanoyl]amino]-4-piperidin-1-ylphenyl]-4-oxocyclobut-2-en-1-ylidene]-3-piperidin-1-ium-1-ylidenecyclohexa-1,4-dien-1-yl]butanediamide
CID 174089548
N-(2-methoxy-5-piperidin-1-ylphenyl)pentanamide
CID 110359665
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
N-(2-fluoro-5-piperidin-1-ylphenyl)propanamide
CID 110362225
[4-[2-hydroxy-3-[4-[4-methyl-N-(3,5,5-trimethylhexyl)anilino]-2-(octanoylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(octanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-(3,5,5-trimethylhexyl)azanium
CID 176545600
N-[5-[(3Z)-2-hydroxy-4-oxo-3-[2,3,3-trimethyl-6-[3-(octylsulfonylamino)propanoylimino]-1-propan-2-yl-2H-indol-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-3-(octylsulfonylamino)propanamide
CID 153489078
N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]octanamide
CID 55788373
N-[2-(3,5-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)phenyl]butanamide
CID 90802798
4-(1,3-dioxoisoindol-2-yl)-N-(2-fluoro-5-pyrrolidin-1-ylphenyl)butanamide
CID 110361837
N-[(6E)-3-(3,7-dimethylphenoxazin-10-ium-10-ylidene)-6-[3-[4-(3,7-dimethylphenoxazin-10-yl)-2-[4-(2-ethylhexylsulfanyl)butanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-1,4-dien-1-yl]-4-(2-ethylhexylsulfanyl)butanamide
CID 153489063
N-(2-chlorophenyl)octanamide
CID 2292983
2-cyclopentyl-N-[5-(diethylamino)-2-[(3E)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]acetamide
CID 154595565

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-hydroxy-3-(6-octanoylimino-4-piperidin-1-ylcyclohexa-2,4-dien-1-ylidene)-4-oxocyclobuten-1-yl]-5-piperidin-1-ylphenyl]octanamide?
The IUPAC name of N-[2-[2-hydroxy-3-(6-octanoylimino-4-piperidin-1-ylcyclohexa-2,4-dien-1-ylidene)-4-oxocyclobuten-1-yl]-5-piperidin-1-ylphenyl]octanamide (CID 158568801) is N-[2-[2-hydroxy-3-(6-octanoylimino-4-piperidin-1-ylcyclohexa-2,4-dien-1-ylidene)-4-oxocyclobuten-1-yl]-5-piperidin-1-ylphenyl]octanamide.
What is the SMILES notation for N-[2-[2-hydroxy-3-(6-octanoylimino-4-piperidin-1-ylcyclohexa-2,4-dien-1-ylidene)-4-oxocyclobuten-1-yl]-5-piperidin-1-ylphenyl]octanamide?
The canonical SMILES for N-[2-[2-hydroxy-3-(6-octanoylimino-4-piperidin-1-ylcyclohexa-2,4-dien-1-ylidene)-4-oxocyclobuten-1-yl]-5-piperidin-1-ylphenyl]octanamide is CCCCCCCC(=O)/N=C1\C=C(N2CCCCC2)C=CC1=C1C(=O)C(c2ccc(N3CCCCC3)cc2NC(=O)CCCCCCC)=C1O.
What is the InChIKey of N-[2-[2-hydroxy-3-(6-octanoylimino-4-piperidin-1-ylcyclohexa-2,4-dien-1-ylidene)-4-oxocyclobuten-1-yl]-5-piperidin-1-ylphenyl]octanamide?
The InChIKey is OVYJMVIATVLAIZ-QEYIRJEKSA-N. The full InChI is InChI=1S/C42H58N4O4/c1-3-5-7-9-13-19-37(47)43-35-29-31(45-25-15-11-16-26-45)21-23-33(35)39-41(49)40(42(39)50)34-24-22-32(46-27-17-12-18-28-46)30-36(34)44-38(48)20-14-10-8-6-4-2/h21-24,29-30,49H,3-20,25-28H2,1-2H3,(H,43,47)/b40-34?,44-36+.
What are the key properties of N-[2-[2-hydroxy-3-(6-octanoylimino-4-piperidin-1-ylcyclohexa-2,4-dien-1-ylidene)-4-oxocyclobuten-1-yl]-5-piperidin-1-ylphenyl]octanamide?
N-[2-[2-hydroxy-3-(6-octanoylimino-4-piperidin-1-ylcyclohexa-2,4-dien-1-ylidene)-4-oxocyclobuten-1-yl]-5-piperidin-1-ylphenyl]octanamide has a molecular weight of 682.95 g/mol, XLogP of 9.39, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-hydroxy-3-(6-octanoylimino-4-piperidin-1-ylcyclohexa-2,4-dien-1-ylidene)-4-oxocyclobuten-1-yl]-5-piperidin-1-ylphenyl]octanamide is sourced from PubChem (CID 158568801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).