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

C27H37N5O3 — CID 162362380

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
SMILESC/N=C(/C=C\N)C(=O)N[C@H](CONc1ccc(-c2ccc(=O)n(C)c2C)cc1)C1CCC(C)CC1
InChIInChI=1S/C27H37N5O3/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)/b16-15-,29-24-/t18?,21?,25-/m1/s1
InChIKeyDXILPNSLFZMARL-IXESGYJHSA-N
MW479.63 g/mol
LogP3.56
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

(Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide (PubChem CID 162362380) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 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 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
PubChem CID162362380
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
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
SMILESC/N=C(/C=C\N)C(=O)N[C@H](CONc1ccc(-c2ccc(=O)n(C)c2C)cc1)C1CCC(C)CC1
InChIInChI=1S/C27H37N5O3/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)/b16-15-,29-24-/t18?,21?,25-/m1/s1
InChIKeyDXILPNSLFZMARL-IXESGYJHSA-N
XLogP3.56
TPSA110.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 53.56
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'}

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

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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?
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 (CID 162362380) 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.
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?
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 is C/N=C(/C=C\N)C(=O)N[C@H](CONc1ccc(-c2ccc(=O)n(C)c2C)cc1)C1CCC(C)CC1.
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?
The InChIKey is DXILPNSLFZMARL-IXESGYJHSA-N. The full InChI is InChI=1S/C27H37N5O3/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)/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?
(Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide has a molecular weight of 479.63 g/mol, XLogP of 3.56, 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 is sourced from PubChem (CID 162362380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).