6-[[4-(4-chlorophenyl)-1-[(2E)-2-[(Z)-hydrazinylidenemethyl]-4-methylpenta-2,4-dienoyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile

C24H25ClN6O — CID 89037721

IUPAC6-[[4-(4-chlorophenyl)-1-[(2E)-2-[(Z)-hydrazinylidenemethyl]-4-methylpenta-2,4-dienoyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
SMILESC=C(C)/C=C(\C=N/N)C(=O)N1CC(CNc2ccc(C#N)cn2)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H25ClN6O/c1-16(2)9-19(13-30-27)24(32)31-14-20(12-29-23-8-3-17(10-26)11-28-23)22(15-31)18-4-6-21(25)7-5-18/h3-9,11,13,20,22H,1,12,14-15,27H2,2H3,(H,28,29)/b19-9+,30-13-
InChIKeyCWUGNWTUBXLVRZ-CVGUMOPSSA-N
MW448.96 g/mol
LogP3.71
Rot. Bonds7

About 6-[[4-(4-chlorophenyl)-1-[(2E)-2-[(Z)-hydrazinylidenemethyl]-4-methylpenta-2,4-dienoyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile

6-[[4-(4-chlorophenyl)-1-[(2E)-2-[(Z)-hydrazinylidenemethyl]-4-methylpenta-2,4-dienoyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile (PubChem CID 89037721) has the molecular formula C24H25ClN6O and a molecular weight of 448.96 g/mol. Its IUPAC name is 6-[[4-(4-chlorophenyl)-1-[(2E)-2-[(Z)-hydrazinylidenemethyl]-4-methylpenta-2,4-dienoyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[4-(4-chlorophenyl)-1-[(2E)-2-[(Z)-hydrazinylidenemethyl]-4-methylpenta-2,4-dienoyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
PubChem CID89037721
Molecular FormulaC24H25ClN6O
Molecular Weight448.96 g/mol
Exact Mass448.18
IUPAC Name6-[[4-(4-chlorophenyl)-1-[(2E)-2-[(Z)-hydrazinylidenemethyl]-4-methylpenta-2,4-dienoyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
SMILESC=C(C)/C=C(\C=N/N)C(=O)N1CC(CNc2ccc(C#N)cn2)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H25ClN6O/c1-16(2)9-19(13-30-27)24(32)31-14-20(12-29-23-8-3-17(10-26)11-28-23)22(15-31)18-4-6-21(25)7-5-18/h3-9,11,13,20,22H,1,12,14-15,27H2,2H3,(H,28,29)/b19-9+,30-13-
InChIKeyCWUGNWTUBXLVRZ-CVGUMOPSSA-N
XLogP3.71
TPSA107.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 6-[[4-(4-chlorophenyl)-1-[(2E)-2-[(Z)-hydrazinylidenemethyl]-4-methylpenta-2,4-dienoyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-chlorophenyl)-1-[(2E)-2-[(Z)-hydrazinylidenemethyl]-4-methylpenta-2,4-dienoyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[[4-(4-chlorophenyl)-1-[(2E)-2-[(Z)-hydrazinylidenemethyl]-4-methylpenta-2,4-dienoyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile (CID 89037721) is 6-[[4-(4-chlorophenyl)-1-[(2E)-2-[(Z)-hydrazinylidenemethyl]-4-methylpenta-2,4-dienoyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[4-(4-chlorophenyl)-1-[(2E)-2-[(Z)-hydrazinylidenemethyl]-4-methylpenta-2,4-dienoyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[4-(4-chlorophenyl)-1-[(2E)-2-[(Z)-hydrazinylidenemethyl]-4-methylpenta-2,4-dienoyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile is C=C(C)/C=C(\C=N/N)C(=O)N1CC(CNc2ccc(C#N)cn2)C(c2ccc(Cl)cc2)C1.
What is the InChIKey of 6-[[4-(4-chlorophenyl)-1-[(2E)-2-[(Z)-hydrazinylidenemethyl]-4-methylpenta-2,4-dienoyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile?
The InChIKey is CWUGNWTUBXLVRZ-CVGUMOPSSA-N. The full InChI is InChI=1S/C24H25ClN6O/c1-16(2)9-19(13-30-27)24(32)31-14-20(12-29-23-8-3-17(10-26)11-28-23)22(15-31)18-4-6-21(25)7-5-18/h3-9,11,13,20,22H,1,12,14-15,27H2,2H3,(H,28,29)/b19-9+,30-13-.
What are the key properties of 6-[[4-(4-chlorophenyl)-1-[(2E)-2-[(Z)-hydrazinylidenemethyl]-4-methylpenta-2,4-dienoyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile?
6-[[4-(4-chlorophenyl)-1-[(2E)-2-[(Z)-hydrazinylidenemethyl]-4-methylpenta-2,4-dienoyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile has a molecular weight of 448.96 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-chlorophenyl)-1-[(2E)-2-[(Z)-hydrazinylidenemethyl]-4-methylpenta-2,4-dienoyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 89037721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).