cyclohexanol;(1E)-N,N-dimethyl-2-[3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]phenyl]buta-1,3-dien-1-amine

C27H34N4O — CID 145086848

IUPACcyclohexanol;(1E)-N,N-dimethyl-2-[3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]phenyl]buta-1,3-dien-1-amine
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ccc(-c3cn[nH]c3)c(C)n2)c1.OC1CCCCC1
InChIInChI=1S/C21H22N4.C6H12O/c1-5-16(14-25(3)4)17-7-6-8-18(11-17)21-10-9-20(15(2)24-21)19-12-22-23-13-19;7-6-4-2-1-3-5-6/h5-14H,1H2,2-4H3,(H,22,23);6-7H,1-5H2/b16-14+;
InChIKeyRDHLGBQOUZJVDL-BACBYAOASA-N
MW430.60 g/mol
LogP5.85
Rot. Bonds5

About cyclohexanol;(1E)-N,N-dimethyl-2-[3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]phenyl]buta-1,3-dien-1-amine

cyclohexanol;(1E)-N,N-dimethyl-2-[3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]phenyl]buta-1,3-dien-1-amine (PubChem CID 145086848) has the molecular formula C27H34N4O and a molecular weight of 430.60 g/mol. Its IUPAC name is cyclohexanol;(1E)-N,N-dimethyl-2-[3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]phenyl]buta-1,3-dien-1-amine.

Molecular Properties

Compound Namecyclohexanol;(1E)-N,N-dimethyl-2-[3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]phenyl]buta-1,3-dien-1-amine
PubChem CID145086848
Molecular FormulaC27H34N4O
Molecular Weight430.60 g/mol
Exact Mass430.27
IUPAC Namecyclohexanol;(1E)-N,N-dimethyl-2-[3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]phenyl]buta-1,3-dien-1-amine
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ccc(-c3cn[nH]c3)c(C)n2)c1.OC1CCCCC1
InChIInChI=1S/C21H22N4.C6H12O/c1-5-16(14-25(3)4)17-7-6-8-18(11-17)21-10-9-20(15(2)24-21)19-12-22-23-13-19;7-6-4-2-1-3-5-6/h5-14H,1H2,2-4H3,(H,22,23);6-7H,1-5H2/b16-14+;
InChIKeyRDHLGBQOUZJVDL-BACBYAOASA-N
XLogP5.85
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze cyclohexanol;(1E)-N,N-dimethyl-2-[3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]phenyl]buta-1,3-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexanol;(1E)-N,N-dimethyl-2-[3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]phenyl]buta-1,3-dien-1-amine?
The IUPAC name of cyclohexanol;(1E)-N,N-dimethyl-2-[3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]phenyl]buta-1,3-dien-1-amine (CID 145086848) is cyclohexanol;(1E)-N,N-dimethyl-2-[3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]phenyl]buta-1,3-dien-1-amine.
What is the SMILES notation for cyclohexanol;(1E)-N,N-dimethyl-2-[3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]phenyl]buta-1,3-dien-1-amine?
The canonical SMILES for cyclohexanol;(1E)-N,N-dimethyl-2-[3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]phenyl]buta-1,3-dien-1-amine is C=C/C(=C\N(C)C)c1cccc(-c2ccc(-c3cn[nH]c3)c(C)n2)c1.OC1CCCCC1.
What is the InChIKey of cyclohexanol;(1E)-N,N-dimethyl-2-[3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]phenyl]buta-1,3-dien-1-amine?
The InChIKey is RDHLGBQOUZJVDL-BACBYAOASA-N. The full InChI is InChI=1S/C21H22N4.C6H12O/c1-5-16(14-25(3)4)17-7-6-8-18(11-17)21-10-9-20(15(2)24-21)19-12-22-23-13-19;7-6-4-2-1-3-5-6/h5-14H,1H2,2-4H3,(H,22,23);6-7H,1-5H2/b16-14+;.
What are the key properties of cyclohexanol;(1E)-N,N-dimethyl-2-[3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]phenyl]buta-1,3-dien-1-amine?
cyclohexanol;(1E)-N,N-dimethyl-2-[3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]phenyl]buta-1,3-dien-1-amine has a molecular weight of 430.60 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanol;(1E)-N,N-dimethyl-2-[3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]phenyl]buta-1,3-dien-1-amine is sourced from PubChem (CID 145086848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).