ethane;N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-pyridin-3-ylethyl)carbamoyl]cyclohepta-1,3-diene-1-carboxamide

C28H34N4O4 — CID 143040008

IUPACethane;N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-pyridin-3-ylethyl)carbamoyl]cyclohepta-1,3-diene-1-carboxamide
SMILESCC.O=C(/C=C/c1ccc(CN(CCc2cccnc2)C(=O)NC(=O)C2=CC=CCCC2)cc1)NO
InChIInChI=1S/C26H28N4O4.C2H6/c31-24(29-34)14-13-20-9-11-22(12-10-20)19-30(17-15-21-6-5-16-27-18-21)26(33)28-25(32)23-7-3-1-2-4-8-23;1-2/h1,3,5-7,9-14,16,18,34H,2,4,8,15,17,19H2,(H,29,31)(H,28,32,33);1-2H3/b14-13+;
InChIKeyVOTSYBYBLHUSDK-IERUDJENSA-N
MW490.60 g/mol
LogP4.57
Rot. Bonds8

About ethane;N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-pyridin-3-ylethyl)carbamoyl]cyclohepta-1,3-diene-1-carboxamide

ethane;N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-pyridin-3-ylethyl)carbamoyl]cyclohepta-1,3-diene-1-carboxamide (PubChem CID 143040008) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is ethane;N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-pyridin-3-ylethyl)carbamoyl]cyclohepta-1,3-diene-1-carboxamide.

Molecular Properties

Compound Nameethane;N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-pyridin-3-ylethyl)carbamoyl]cyclohepta-1,3-diene-1-carboxamide
PubChem CID143040008
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Nameethane;N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-pyridin-3-ylethyl)carbamoyl]cyclohepta-1,3-diene-1-carboxamide
SMILESCC.O=C(/C=C/c1ccc(CN(CCc2cccnc2)C(=O)NC(=O)C2=CC=CCCC2)cc1)NO
InChIInChI=1S/C26H28N4O4.C2H6/c31-24(29-34)14-13-20-9-11-22(12-10-20)19-30(17-15-21-6-5-16-27-18-21)26(33)28-25(32)23-7-3-1-2-4-8-23;1-2/h1,3,5-7,9-14,16,18,34H,2,4,8,15,17,19H2,(H,29,31)(H,28,32,33);1-2H3/b14-13+;
InChIKeyVOTSYBYBLHUSDK-IERUDJENSA-N
XLogP4.57
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-pyridin-3-ylethyl)carbamoyl]cyclohepta-1,3-diene-1-carboxamide
CID 143040009
N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(3-phenylpropyl)carbamoyl]benzamide
CID 72980788
N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]benzamide
CID 59687133
2,6-difluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-piperidin-1-ylethyl)carbamoyl]benzamide
CID 59687049
(E)-3-[4-[[ethyl(3-phenylpropyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 20579472
N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-morpholin-4-ylethyl)carbamoyl]benzamide
CID 73096534
3-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909164
(E)-N-hydroxy-3-[2-oxo-1-(3-pyridin-3-ylpropyl)-3-pyridinyl]prop-2-enamide
CID 89001938
(E)-3-(4-cyanophenyl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 8834576
(E)-N-hydroxy-3-[4-[[methyl(propyl)amino]methyl]phenyl]prop-2-enamide
CID 20579481
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 60558581
5-(4-methoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
CID 54263172

Frequently Asked Questions

What is the IUPAC name of ethane;N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-pyridin-3-ylethyl)carbamoyl]cyclohepta-1,3-diene-1-carboxamide?
The IUPAC name of ethane;N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-pyridin-3-ylethyl)carbamoyl]cyclohepta-1,3-diene-1-carboxamide (CID 143040008) is ethane;N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-pyridin-3-ylethyl)carbamoyl]cyclohepta-1,3-diene-1-carboxamide.
What is the SMILES notation for ethane;N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-pyridin-3-ylethyl)carbamoyl]cyclohepta-1,3-diene-1-carboxamide?
The canonical SMILES for ethane;N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-pyridin-3-ylethyl)carbamoyl]cyclohepta-1,3-diene-1-carboxamide is CC.O=C(/C=C/c1ccc(CN(CCc2cccnc2)C(=O)NC(=O)C2=CC=CCCC2)cc1)NO.
What is the InChIKey of ethane;N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-pyridin-3-ylethyl)carbamoyl]cyclohepta-1,3-diene-1-carboxamide?
The InChIKey is VOTSYBYBLHUSDK-IERUDJENSA-N. The full InChI is InChI=1S/C26H28N4O4.C2H6/c31-24(29-34)14-13-20-9-11-22(12-10-20)19-30(17-15-21-6-5-16-27-18-21)26(33)28-25(32)23-7-3-1-2-4-8-23;1-2/h1,3,5-7,9-14,16,18,34H,2,4,8,15,17,19H2,(H,29,31)(H,28,32,33);1-2H3/b14-13+;.
What are the key properties of ethane;N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-pyridin-3-ylethyl)carbamoyl]cyclohepta-1,3-diene-1-carboxamide?
ethane;N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-pyridin-3-ylethyl)carbamoyl]cyclohepta-1,3-diene-1-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-pyridin-3-ylethyl)carbamoyl]cyclohepta-1,3-diene-1-carboxamide is sourced from PubChem (CID 143040008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).