2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide

C25H31N5O3 — CID 53384142

IUPAC2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide
SMILESCOc1cccc(C(C(=O)NC2CCCC2)N2CCN(c3ncccc3C#N)CC2)c1OC
InChIInChI=1S/C25H31N5O3/c1-32-21-11-5-10-20(23(21)33-2)22(25(31)28-19-8-3-4-9-19)29-13-15-30(16-14-29)24-18(17-26)7-6-12-27-24/h5-7,10-12,19,22H,3-4,8-9,13-16H2,1-2H3,(H,28,31)
InChIKeyPUUZCBKWJCZCQV-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.89
Rot. Bonds7

About 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide

2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide (PubChem CID 53384142) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide
PubChem CID53384142
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide
SMILESCOc1cccc(C(C(=O)NC2CCCC2)N2CCN(c3ncccc3C#N)CC2)c1OC
InChIInChI=1S/C25H31N5O3/c1-32-21-11-5-10-20(23(21)33-2)22(25(31)28-19-8-3-4-9-19)29-13-15-30(16-14-29)24-18(17-26)7-6-12-27-24/h5-7,10-12,19,22H,3-4,8-9,13-16H2,1-2H3,(H,28,31)
InChIKeyPUUZCBKWJCZCQV-UHFFFAOYSA-N
XLogP2.89
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide (CID 53384142) is 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide is COc1cccc(C(C(=O)NC2CCCC2)N2CCN(c3ncccc3C#N)CC2)c1OC.
What is the InChIKey of 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide?
The InChIKey is PUUZCBKWJCZCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-32-21-11-5-10-20(23(21)33-2)22(25(31)28-19-8-3-4-9-19)29-13-15-30(16-14-29)24-18(17-26)7-6-12-27-24/h5-7,10-12,19,22H,3-4,8-9,13-16H2,1-2H3,(H,28,31).
What are the key properties of 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide?
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide has a molecular weight of 449.56 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide is sourced from PubChem (CID 53384142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).