6-cyclopropyl-2-[3-cyclopropyl-4-(4-methoxybutanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile

C28H33N5O2 — CID 123663473

IUPAC6-cyclopropyl-2-[3-cyclopropyl-4-(4-methoxybutanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile
SMILESC=Cc1cc(-c2cc(C#N)c(N3CCN(C(=O)CCCOC)C(C4CC4)C3)nc2C2CC2)ccn1
InChIInChI=1S/C28H33N5O2/c1-3-23-15-21(10-11-30-23)24-16-22(17-29)28(31-27(24)20-8-9-20)32-12-13-33(25(18-32)19-6-7-19)26(34)5-4-14-35-2/h3,10-11,15-16,19-20,25H,1,4-9,12-14,18H2,2H3
InChIKeyXBJGNJKHPJVURT-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.39
Rot. Bonds9

About 6-cyclopropyl-2-[3-cyclopropyl-4-(4-methoxybutanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile

6-cyclopropyl-2-[3-cyclopropyl-4-(4-methoxybutanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile (PubChem CID 123663473) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 6-cyclopropyl-2-[3-cyclopropyl-4-(4-methoxybutanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-cyclopropyl-2-[3-cyclopropyl-4-(4-methoxybutanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile
PubChem CID123663473
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name6-cyclopropyl-2-[3-cyclopropyl-4-(4-methoxybutanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile
SMILESC=Cc1cc(-c2cc(C#N)c(N3CCN(C(=O)CCCOC)C(C4CC4)C3)nc2C2CC2)ccn1
InChIInChI=1S/C28H33N5O2/c1-3-23-15-21(10-11-30-23)24-16-22(17-29)28(31-27(24)20-8-9-20)32-12-13-33(25(18-32)19-6-7-19)26(34)5-4-14-35-2/h3,10-11,15-16,19-20,25H,1,4-9,12-14,18H2,2H3
InChIKeyXBJGNJKHPJVURT-UHFFFAOYSA-N
XLogP4.39
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile
CID 90305585
disodium;[3-[(2R)-4-[3-cyano-6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-oxopropyl] phosphate
CID 140648306
6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile
CID 123446459
6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(2-ethoxyacetyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89300113
5-[2,6-bis(ethenyl)-4-pyridinyl]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 90301745
6-cyclopropyl-2-[3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(6-ethenylpyridazin-4-yl)pyridine-3-carbonitrile
CID 89288401
6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(6-ethenylpyridazin-4-yl)pyridine-3-carbonitrile
CID 86728556
6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 123895852
6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89288418
6-cyclopropyl-2-[4-(1-cyclopropylethenyl)-3-methylpiperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile
CID 135292191
6-cyclopropyl-5-(4-ethenyl-2-pyridinyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 123352521
6-cyclopropyl-5-[(2-ethenyl-4-pyridinyl)-methylamino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 86728570

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[3-cyclopropyl-4-(4-methoxybutanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile?
The IUPAC name of 6-cyclopropyl-2-[3-cyclopropyl-4-(4-methoxybutanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile (CID 123663473) is 6-cyclopropyl-2-[3-cyclopropyl-4-(4-methoxybutanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-cyclopropyl-2-[3-cyclopropyl-4-(4-methoxybutanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-cyclopropyl-2-[3-cyclopropyl-4-(4-methoxybutanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile is C=Cc1cc(-c2cc(C#N)c(N3CCN(C(=O)CCCOC)C(C4CC4)C3)nc2C2CC2)ccn1.
What is the InChIKey of 6-cyclopropyl-2-[3-cyclopropyl-4-(4-methoxybutanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile?
The InChIKey is XBJGNJKHPJVURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-3-23-15-21(10-11-30-23)24-16-22(17-29)28(31-27(24)20-8-9-20)32-12-13-33(25(18-32)19-6-7-19)26(34)5-4-14-35-2/h3,10-11,15-16,19-20,25H,1,4-9,12-14,18H2,2H3.
What are the key properties of 6-cyclopropyl-2-[3-cyclopropyl-4-(4-methoxybutanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile?
6-cyclopropyl-2-[3-cyclopropyl-4-(4-methoxybutanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile has a molecular weight of 471.61 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[3-cyclopropyl-4-(4-methoxybutanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile is sourced from PubChem (CID 123663473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).