(Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen

C27H41N5O3 — CID 162362379

IUPAC(Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen
SMILESC/N=C(/C=C\N)C(=O)N[C@H](CONc1ccc(-c2ccc(=O)n(C)c2C)cc1)C1CCC(C)CC1.[H][H].[H][H]
InChIInChI=1S/C27H37N5O3.2H2/c1-18-5-7-21(8-6-18)25(30-27(34)24(29-3)15-16-28)17-35-31-22-11-9-20(10-12-22)23-13-14-26(33)32(4)19(23)2;;/h9-16,18,21,25,31H,5-8,17,28H2,1-4H3,(H,30,34);2*1H/b16-15-,29-24-;;/t18?,21?,25-;;/m1../s1
InChIKeyPUYZDRNYRKMOFS-UKKWSKMQSA-N
MW483.66 g/mol
LogP4.05
Rot. Bonds9

About (Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen

(Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen (PubChem CID 162362379) has the molecular formula C27H41N5O3 and a molecular weight of 483.66 g/mol. Its IUPAC name is (Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen.

Molecular Properties

Compound Name(Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen
PubChem CID162362379
Molecular FormulaC27H41N5O3
Molecular Weight483.66 g/mol
Exact Mass483.32
IUPAC Name(Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen
SMILESC/N=C(/C=C\N)C(=O)N[C@H](CONc1ccc(-c2ccc(=O)n(C)c2C)cc1)C1CCC(C)CC1.[H][H].[H][H]
InChIInChI=1S/C27H37N5O3.2H2/c1-18-5-7-21(8-6-18)25(30-27(34)24(29-3)15-16-28)17-35-31-22-11-9-20(10-12-22)23-13-14-26(33)32(4)19(23)2;;/h9-16,18,21,25,31H,5-8,17,28H2,1-4H3,(H,30,34);2*1H/b16-15-,29-24-;;/t18?,21?,25-;;/m1../s1
InChIKeyPUYZDRNYRKMOFS-UKKWSKMQSA-N
XLogP4.05
TPSA110.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen?
The IUPAC name of (Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen (CID 162362379) is (Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen.
What is the SMILES notation for (Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen?
The canonical SMILES for (Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen is C/N=C(/C=C\N)C(=O)N[C@H](CONc1ccc(-c2ccc(=O)n(C)c2C)cc1)C1CCC(C)CC1.[H][H].[H][H].
What is the InChIKey of (Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen?
The InChIKey is PUYZDRNYRKMOFS-UKKWSKMQSA-N. The full InChI is InChI=1S/C27H37N5O3.2H2/c1-18-5-7-21(8-6-18)25(30-27(34)24(29-3)15-16-28)17-35-31-22-11-9-20(10-12-22)23-13-14-26(33)32(4)19(23)2;;/h9-16,18,21,25,31H,5-8,17,28H2,1-4H3,(H,30,34);2*1H/b16-15-,29-24-;;/t18?,21?,25-;;/m1../s1.
What are the key properties of (Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen?
(Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen has a molecular weight of 483.66 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen is sourced from PubChem (CID 162362379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).