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

C26H29N5O2 — CID 90305585

IUPAC6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile
SMILESC=Cc1cc(-c2cc(C#N)c(N3CCN(C(=O)CCO)[C@H](C4CC4)C3)nc2C2CC2)ccn1
InChIInChI=1S/C26H29N5O2/c1-2-21-13-19(7-9-28-21)22-14-20(15-27)26(29-25(22)18-5-6-18)30-10-11-31(24(33)8-12-32)23(16-30)17-3-4-17/h2,7,9,13-14,17-18,23,32H,1,3-6,8,10-12,16H2/t23-/m0/s1
InChIKeyKYMGHWRJVTVAQH-QHCPKHFHSA-N
MW443.55 g/mol
LogP3.35
Rot. Bonds7

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

6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile (PubChem CID 90305585) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile
PubChem CID90305585
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile
SMILESC=Cc1cc(-c2cc(C#N)c(N3CCN(C(=O)CCO)[C@H](C4CC4)C3)nc2C2CC2)ccn1
InChIInChI=1S/C26H29N5O2/c1-2-21-13-19(7-9-28-21)22-14-20(15-27)26(29-25(22)18-5-6-18)30-10-11-31(24(33)8-12-32)23(16-30)17-3-4-17/h2,7,9,13-14,17-18,23,32H,1,3-6,8,10-12,16H2/t23-/m0/s1
InChIKeyKYMGHWRJVTVAQH-QHCPKHFHSA-N
XLogP3.35
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile?
The IUPAC name of 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile (CID 90305585) is 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile is C=Cc1cc(-c2cc(C#N)c(N3CCN(C(=O)CCO)[C@H](C4CC4)C3)nc2C2CC2)ccn1.
What is the InChIKey of 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile?
The InChIKey is KYMGHWRJVTVAQH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-2-21-13-19(7-9-28-21)22-14-20(15-27)26(29-25(22)18-5-6-18)30-10-11-31(24(33)8-12-32)23(16-30)17-3-4-17/h2,7,9,13-14,17-18,23,32H,1,3-6,8,10-12,16H2/t23-/m0/s1.
What are the key properties of 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile?
6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile has a molecular weight of 443.55 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile is sourced from PubChem (CID 90305585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).