4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[4-[1-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-2-methylpropyl]-3-methylphenyl]-2-oxo-1H-pyridine-3-carboximidamide

C26H34N8O — CID 144713096

IUPAC4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[4-[1-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-2-methylpropyl]-3-methylphenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILES[H]/N=C/C=N\NC(c1ccc(/N=C(\N)c2c(N[C@H]3CCCCC3C#N)cc[nH]c2=O)cc1C)C(C)C
InChIInChI=1S/C26H34N8O/c1-16(2)24(34-31-13-11-27)20-9-8-19(14-17(20)3)32-25(29)23-22(10-12-30-26(23)35)33-21-7-5-4-6-18(21)15-28/h8-14,16,18,21,24,27,34H,4-7H2,1-3H3,(H2,29,32)(H2,30,33,35)/b27-11+,31-13-/t18?,21-,24?/m0/s1
InChIKeyHVIJXEYZRQRYQP-QUPGQMAYSA-N
MW474.61 g/mol
LogP4.14
Rot. Bonds9

About 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[4-[1-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-2-methylpropyl]-3-methylphenyl]-2-oxo-1H-pyridine-3-carboximidamide

4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[4-[1-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-2-methylpropyl]-3-methylphenyl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 144713096) has the molecular formula C26H34N8O and a molecular weight of 474.61 g/mol. Its IUPAC name is 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[4-[1-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-2-methylpropyl]-3-methylphenyl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[4-[1-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-2-methylpropyl]-3-methylphenyl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID144713096
Molecular FormulaC26H34N8O
Molecular Weight474.61 g/mol
Exact Mass474.29
IUPAC Name4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[4-[1-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-2-methylpropyl]-3-methylphenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILES[H]/N=C/C=N\NC(c1ccc(/N=C(\N)c2c(N[C@H]3CCCCC3C#N)cc[nH]c2=O)cc1C)C(C)C
InChIInChI=1S/C26H34N8O/c1-16(2)24(34-31-13-11-27)20-9-8-19(14-17(20)3)32-25(29)23-22(10-12-30-26(23)35)33-21-7-5-4-6-18(21)15-28/h8-14,16,18,21,24,27,34H,4-7H2,1-3H3,(H2,29,32)(H2,30,33,35)/b27-11+,31-13-/t18?,21-,24?/m0/s1
InChIKeyHVIJXEYZRQRYQP-QUPGQMAYSA-N
XLogP4.14
TPSA155.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[4-[1-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-2-methylpropyl]-3-methylphenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[4-[1-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-2-methylpropyl]-3-methylphenyl]-2-oxo-1H-pyridine-3-carboximidamide (CID 144713096) is 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[4-[1-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-2-methylpropyl]-3-methylphenyl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[4-[1-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-2-methylpropyl]-3-methylphenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[4-[1-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-2-methylpropyl]-3-methylphenyl]-2-oxo-1H-pyridine-3-carboximidamide is [H]/N=C/C=N\NC(c1ccc(/N=C(\N)c2c(N[C@H]3CCCCC3C#N)cc[nH]c2=O)cc1C)C(C)C.
What is the InChIKey of 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[4-[1-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-2-methylpropyl]-3-methylphenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is HVIJXEYZRQRYQP-QUPGQMAYSA-N. The full InChI is InChI=1S/C26H34N8O/c1-16(2)24(34-31-13-11-27)20-9-8-19(14-17(20)3)32-25(29)23-22(10-12-30-26(23)35)33-21-7-5-4-6-18(21)15-28/h8-14,16,18,21,24,27,34H,4-7H2,1-3H3,(H2,29,32)(H2,30,33,35)/b27-11+,31-13-/t18?,21-,24?/m0/s1.
What are the key properties of 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[4-[1-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-2-methylpropyl]-3-methylphenyl]-2-oxo-1H-pyridine-3-carboximidamide?
4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[4-[1-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-2-methylpropyl]-3-methylphenyl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 474.61 g/mol, XLogP of 4.14, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[4-[1-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-2-methylpropyl]-3-methylphenyl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144713096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).