5-[(4-cyclopropylphenyl)methyl-[2-[5-ethenyl-5-(methylaminomethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile

C26H32N4O2 — CID 176963554

IUPAC5-[(4-cyclopropylphenyl)methyl-[2-[5-ethenyl-5-(methylaminomethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile
SMILESC=CC1(CNC)COC(CCN(Cc2ccc(C3CC3)cc2)c2ccc(C#N)nc2)OC1
InChIInChI=1S/C26H32N4O2/c1-3-26(17-28-2)18-31-25(32-19-26)12-13-30(24-11-10-23(14-27)29-15-24)16-20-4-6-21(7-5-20)22-8-9-22/h3-7,10-11,15,22,25,28H,1,8-9,12-13,16-19H2,2H3
InChIKeyWAFHCCQAWYRPGZ-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.99
Rot. Bonds10

About 5-[(4-cyclopropylphenyl)methyl-[2-[5-ethenyl-5-(methylaminomethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile

5-[(4-cyclopropylphenyl)methyl-[2-[5-ethenyl-5-(methylaminomethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile (PubChem CID 176963554) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 5-[(4-cyclopropylphenyl)methyl-[2-[5-ethenyl-5-(methylaminomethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(4-cyclopropylphenyl)methyl-[2-[5-ethenyl-5-(methylaminomethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile
PubChem CID176963554
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name5-[(4-cyclopropylphenyl)methyl-[2-[5-ethenyl-5-(methylaminomethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile
SMILESC=CC1(CNC)COC(CCN(Cc2ccc(C3CC3)cc2)c2ccc(C#N)nc2)OC1
InChIInChI=1S/C26H32N4O2/c1-3-26(17-28-2)18-31-25(32-19-26)12-13-30(24-11-10-23(14-27)29-15-24)16-20-4-6-21(7-5-20)22-8-9-22/h3-7,10-11,15,22,25,28H,1,8-9,12-13,16-19H2,2H3
InChIKeyWAFHCCQAWYRPGZ-UHFFFAOYSA-N
XLogP3.99
TPSA70.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyclopropylphenyl)methyl-[2-[5-ethenyl-5-(methylaminomethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[(4-cyclopropylphenyl)methyl-[2-[5-ethenyl-5-(methylaminomethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile (CID 176963554) is 5-[(4-cyclopropylphenyl)methyl-[2-[5-ethenyl-5-(methylaminomethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(4-cyclopropylphenyl)methyl-[2-[5-ethenyl-5-(methylaminomethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[(4-cyclopropylphenyl)methyl-[2-[5-ethenyl-5-(methylaminomethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile is C=CC1(CNC)COC(CCN(Cc2ccc(C3CC3)cc2)c2ccc(C#N)nc2)OC1.
What is the InChIKey of 5-[(4-cyclopropylphenyl)methyl-[2-[5-ethenyl-5-(methylaminomethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile?
The InChIKey is WAFHCCQAWYRPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-3-26(17-28-2)18-31-25(32-19-26)12-13-30(24-11-10-23(14-27)29-15-24)16-20-4-6-21(7-5-20)22-8-9-22/h3-7,10-11,15,22,25,28H,1,8-9,12-13,16-19H2,2H3.
What are the key properties of 5-[(4-cyclopropylphenyl)methyl-[2-[5-ethenyl-5-(methylaminomethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile?
5-[(4-cyclopropylphenyl)methyl-[2-[5-ethenyl-5-(methylaminomethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile has a molecular weight of 432.57 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyclopropylphenyl)methyl-[2-[5-ethenyl-5-(methylaminomethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 176963554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).