(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

C27H26N4O2 — CID 144568201

IUPAC(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
SMILESC=C/C(=C\N=C)C(=O)Nc1ccc(/C=C/C(=O)N2CC3C=C(c4ccccc4)CC3C2)cn1
InChIInChI=1S/C27H26N4O2/c1-3-20(16-28-2)27(33)30-25-11-9-19(15-29-25)10-12-26(32)31-17-23-13-22(14-24(23)18-31)21-7-5-4-6-8-21/h3-13,15-16,23-24H,1-2,14,17-18H2,(H,29,30,33)/b12-10+,20-16+
InChIKeyQEYCRXWYDGYBCO-KLGBTMNESA-N
MW438.53 g/mol
LogP4.37
Rot. Bonds7

About (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

(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 (PubChem CID 144568201) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144568201
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name(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
SMILESC=C/C(=C\N=C)C(=O)Nc1ccc(/C=C/C(=O)N2CC3C=C(c4ccccc4)CC3C2)cn1
InChIInChI=1S/C27H26N4O2/c1-3-20(16-28-2)27(33)30-25-11-9-19(15-29-25)10-12-26(32)31-17-23-13-22(14-24(23)18-31)21-7-5-4-6-8-21/h3-13,15-16,23-24H,1-2,14,17-18H2,(H,29,30,33)/b12-10+,20-16+
InChIKeyQEYCRXWYDGYBCO-KLGBTMNESA-N
XLogP4.37
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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
7-[3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 123256089
5-methyl-N-[5-[(E)-3-[5-(2-methylpyrazol-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-3-carboxamide
CID 118261011
S-ethyl 10-oxo-5-[(E)-3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carbothioate
CID 129173039
5-[3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-2,10-dione
CID 123569353
5-[3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-13-thia-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one
CID 123697344
6-[(E)-3-oxo-3-(5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262323
methane;6-[(E)-3-[5-(2-methylphenyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 162246443
7-[3-oxo-3-(5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 123884809
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-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]cyclopentanecarboxamide
CID 90061315
6-[3-[(3aS,6aR)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 123634295

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C/C(=C\N=C)C(=O)Nc1ccc(/C=C/C(=O)N2CC3C=C(c4ccccc4)CC3C2)cn1.
What is the InChIKey of (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?
The InChIKey is QEYCRXWYDGYBCO-KLGBTMNESA-N. The full InChI is InChI=1S/C27H26N4O2/c1-3-20(16-28-2)27(33)30-25-11-9-19(15-29-25)10-12-26(32)31-17-23-13-22(14-24(23)18-31)21-7-5-4-6-8-21/h3-13,15-16,23-24H,1-2,14,17-18H2,(H,29,30,33)/b12-10+,20-16+.
What are the key properties of (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?
(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 has a molecular weight of 438.53 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144568201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).