(Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen

C27H43N5O3 — CID 162362227

IUPAC(Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen
SMILESC/C=C(\NC)C(=O)N[C@H](CONc1ccc(-c2ccc(=O)n(C)c2C)cc1)C1CCCCC1.[H]N=C.[H][H].[H][H]
InChIInChI=1S/C26H36N4O3.CH3N.2H2/c1-5-23(27-3)26(32)28-24(20-9-7-6-8-10-20)17-33-29-21-13-11-19(12-14-21)22-15-16-25(31)30(4)18(22)2;1-2;;/h5,11-16,20,24,27,29H,6-10,17H2,1-4H3,(H,28,32);2H,1H2;2*1H/b23-5-;;;/t24-;;;/m1.../s1
InChIKeyYMYLTKRCTBQCIT-GEGYRQLGSA-N
MW485.67 g/mol
LogP4.65
Rot. Bonds9

About (Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen

(Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen (PubChem CID 162362227) has the molecular formula C27H43N5O3 and a molecular weight of 485.67 g/mol. Its IUPAC name is (Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen.

Molecular Properties

Compound Name(Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen
PubChem CID162362227
Molecular FormulaC27H43N5O3
Molecular Weight485.67 g/mol
Exact Mass485.34
IUPAC Name(Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen
SMILESC/C=C(\NC)C(=O)N[C@H](CONc1ccc(-c2ccc(=O)n(C)c2C)cc1)C1CCCCC1.[H]N=C.[H][H].[H][H]
InChIInChI=1S/C26H36N4O3.CH3N.2H2/c1-5-23(27-3)26(32)28-24(20-9-7-6-8-10-20)17-33-29-21-13-11-19(12-14-21)22-15-16-25(31)30(4)18(22)2;1-2;;/h5,11-16,20,24,27,29H,6-10,17H2,1-4H3,(H,28,32);2H,1H2;2*1H/b23-5-;;;/t24-;;;/m1.../s1
InChIKeyYMYLTKRCTBQCIT-GEGYRQLGSA-N
XLogP4.65
TPSA108.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen?
The IUPAC name of (Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen (CID 162362227) is (Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen.
What is the SMILES notation for (Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen?
The canonical SMILES for (Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen is C/C=C(\NC)C(=O)N[C@H](CONc1ccc(-c2ccc(=O)n(C)c2C)cc1)C1CCCCC1.[H]N=C.[H][H].[H][H].
What is the InChIKey of (Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen?
The InChIKey is YMYLTKRCTBQCIT-GEGYRQLGSA-N. The full InChI is InChI=1S/C26H36N4O3.CH3N.2H2/c1-5-23(27-3)26(32)28-24(20-9-7-6-8-10-20)17-33-29-21-13-11-19(12-14-21)22-15-16-25(31)30(4)18(22)2;1-2;;/h5,11-16,20,24,27,29H,6-10,17H2,1-4H3,(H,28,32);2H,1H2;2*1H/b23-5-;;;/t24-;;;/m1.../s1.
What are the key properties of (Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen?
(Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen has a molecular weight of 485.67 g/mol, XLogP of 4.65, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(1S)-1-cyclohexyl-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen is sourced from PubChem (CID 162362227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).