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

C26H29N3O2 — CID 90061315

IUPACN-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]cyclopentanecarboxamide
SMILESO=C(Nc1ccc(/C=C/C(=O)N2CCC=C(c3ccccc3)CC2)cn1)C1CCCC1
InChIInChI=1S/C26H29N3O2/c30-25(29-17-6-11-22(16-18-29)21-7-2-1-3-8-21)15-13-20-12-14-24(27-19-20)28-26(31)23-9-4-5-10-23/h1-3,7-8,11-15,19,23H,4-6,9-10,16-18H2,(H,27,28,31)/b15-13+
InChIKeyWZRZJZDQKULDKM-FYWRMAATSA-N
MW415.54 g/mol
LogP4.93
Rot. Bonds5

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

N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]cyclopentanecarboxamide (PubChem CID 90061315) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 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]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]cyclopentanecarboxamide
PubChem CID90061315
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC NameN-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]cyclopentanecarboxamide
SMILESO=C(Nc1ccc(/C=C/C(=O)N2CCC=C(c3ccccc3)CC2)cn1)C1CCCC1
InChIInChI=1S/C26H29N3O2/c30-25(29-17-6-11-22(16-18-29)21-7-2-1-3-8-21)15-13-20-12-14-24(27-19-20)28-26(31)23-9-4-5-10-23/h1-3,7-8,11-15,19,23H,4-6,9-10,16-18H2,(H,27,28,31)/b15-13+
InChIKeyWZRZJZDQKULDKM-FYWRMAATSA-N
XLogP4.93
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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]-1H-imidazole-5-carboxamide
CID 90061178
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
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
1-[(E)-3-phenylprop-2-enoyl]-N-(5-pyrrolidin-1-yl-2-pyridinyl)piperidine-4-carboxamide
CID 32951936
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
1-[(E)-3-phenylprop-2-enoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 17491972
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
6-(cyclopentanecarbonylamino)pyridine-3-carboxylic acid
CID 22099684

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]cyclopentanecarboxamide?
The IUPAC name of N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]cyclopentanecarboxamide (CID 90061315) is N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]cyclopentanecarboxamide.
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]cyclopentanecarboxamide?
The canonical SMILES for N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]cyclopentanecarboxamide is O=C(Nc1ccc(/C=C/C(=O)N2CCC=C(c3ccccc3)CC2)cn1)C1CCCC1.
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]cyclopentanecarboxamide?
The InChIKey is WZRZJZDQKULDKM-FYWRMAATSA-N. The full InChI is InChI=1S/C26H29N3O2/c30-25(29-17-6-11-22(16-18-29)21-7-2-1-3-8-21)15-13-20-12-14-24(27-19-20)28-26(31)23-9-4-5-10-23/h1-3,7-8,11-15,19,23H,4-6,9-10,16-18H2,(H,27,28,31)/b15-13+.
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]cyclopentanecarboxamide?
N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]cyclopentanecarboxamide has a molecular weight of 415.54 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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]cyclopentanecarboxamide is sourced from PubChem (CID 90061315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).