N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]-1H-imidazole-5-carboxamide

C24H23N5O2 — CID 90061178

IUPACN-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]-1H-imidazole-5-carboxamide
SMILESO=C(Nc1ccc(/C=C/C(=O)N2CCC=C(c3ccccc3)CC2)cn1)c1cnc[nH]1
InChIInChI=1S/C24H23N5O2/c30-23(29-13-4-7-20(12-14-29)19-5-2-1-3-6-19)11-9-18-8-10-22(26-15-18)28-24(31)21-16-25-17-27-21/h1-3,5-11,15-17H,4,12-14H2,(H,25,27)(H,26,28,31)/b11-9+
InChIKeyOUGFICNEKMKUEF-PKNBQFBNSA-N
MW413.48 g/mol
LogP3.78
Rot. Bonds5

About N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]-1H-imidazole-5-carboxamide

N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]-1H-imidazole-5-carboxamide (PubChem CID 90061178) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]-1H-imidazole-5-carboxamide
PubChem CID90061178
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC NameN-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]-1H-imidazole-5-carboxamide
SMILESO=C(Nc1ccc(/C=C/C(=O)N2CCC=C(c3ccccc3)CC2)cn1)c1cnc[nH]1
InChIInChI=1S/C24H23N5O2/c30-23(29-13-4-7-20(12-14-29)19-5-2-1-3-6-19)11-9-18-8-10-22(26-15-18)28-24(31)21-16-25-17-27-21/h1-3,5-11,15-17H,4,12-14H2,(H,25,27)(H,26,28,31)/b11-9+
InChIKeyOUGFICNEKMKUEF-PKNBQFBNSA-N
XLogP3.78
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazine-2-carboxamide
CID 123159211
2-methyl-N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazole-3-carboxamide
CID 90061177
2,2,2-trifluoro-N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide
CID 123445658
N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]cyclopentanecarboxamide
CID 90061315
3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one
CID 123227594
(E)-3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one
CID 90061188
4-methyl-7-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one
CID 73295371
4-acetyl-7-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one
CID 123344178
N-[5-[(E)-3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-2-methylpyrazole-3-carboxamide
CID 144568228
N-[5-[3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-2-pyridinyl]-2-pyridin-4-ylacetamide
CID 123401535
(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydroazepin-1-yl]prop-2-en-1-one
CID 90225438
(2E)-2-[(methylideneamino)methylidene]-N-[5-[(E)-3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-2-pyridinyl]but-3-enamide
CID 144568201

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]-1H-imidazole-5-carboxamide (CID 90061178) is N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]-1H-imidazole-5-carboxamide is O=C(Nc1ccc(/C=C/C(=O)N2CCC=C(c3ccccc3)CC2)cn1)c1cnc[nH]1.
What is the InChIKey of N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]-1H-imidazole-5-carboxamide?
The InChIKey is OUGFICNEKMKUEF-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H23N5O2/c30-23(29-13-4-7-20(12-14-29)19-5-2-1-3-6-19)11-9-18-8-10-22(26-15-18)28-24(31)21-16-25-17-27-21/h1-3,5-11,15-17H,4,12-14H2,(H,25,27)(H,26,28,31)/b11-9+.
What are the key properties of N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]-1H-imidazole-5-carboxamide?
N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]-1H-imidazole-5-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 90061178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).