6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile

C26H31N5O2 — CID 123446459

IUPAC6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC=Cc1cc(-c2cc(C#N)c(N3CCN(C(=O)COC)C(C(C)C)C3)nc2C2CC2)ccn1
InChIInChI=1S/C26H31N5O2/c1-5-21-12-19(8-9-28-21)22-13-20(14-27)26(29-25(22)18-6-7-18)30-10-11-31(24(32)16-33-4)23(15-30)17(2)3/h5,8-9,12-13,17-18,23H,1,6-7,10-11,15-16H2,2-4H3
InChIKeyYLSLTQGQVONDHT-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.86
Rot. Bonds7

About 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile

6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 123446459) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID123446459
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC=Cc1cc(-c2cc(C#N)c(N3CCN(C(=O)COC)C(C(C)C)C3)nc2C2CC2)ccn1
InChIInChI=1S/C26H31N5O2/c1-5-21-12-19(8-9-28-21)22-13-20(14-27)26(29-25(22)18-6-7-18)30-10-11-31(24(32)16-33-4)23(15-30)17(2)3/h5,8-9,12-13,17-18,23H,1,6-7,10-11,15-16H2,2-4H3
InChIKeyYLSLTQGQVONDHT-UHFFFAOYSA-N
XLogP3.86
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile (CID 123446459) is 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile is C=Cc1cc(-c2cc(C#N)c(N3CCN(C(=O)COC)C(C(C)C)C3)nc2C2CC2)ccn1.
What is the InChIKey of 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is YLSLTQGQVONDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-5-21-12-19(8-9-28-21)22-13-20(14-27)26(29-25(22)18-6-7-18)30-10-11-31(24(32)16-33-4)23(15-30)17(2)3/h5,8-9,12-13,17-18,23H,1,6-7,10-11,15-16H2,2-4H3.
What are the key properties of 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile?
6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 445.57 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 123446459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).