benzyl 2-[[1-(pyridin-3-ylcarbamoyl)cyclopentyl]methyl]pentanoate

C24H30N2O3 — CID 22719747

IUPACbenzyl 2-[[1-(pyridin-3-ylcarbamoyl)cyclopentyl]methyl]pentanoate
SMILESCCCC(CC1(C(=O)Nc2cccnc2)CCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H30N2O3/c1-2-9-20(22(27)29-18-19-10-4-3-5-11-19)16-24(13-6-7-14-24)23(28)26-21-12-8-15-25-17-21/h3-5,8,10-12,15,17,20H,2,6-7,9,13-14,16,18H2,1H3,(H,26,28)
InChIKeyATCOVQSRPMCGIL-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.13
Rot. Bonds9

About benzyl 2-[[1-(pyridin-3-ylcarbamoyl)cyclopentyl]methyl]pentanoate

benzyl 2-[[1-(pyridin-3-ylcarbamoyl)cyclopentyl]methyl]pentanoate (PubChem CID 22719747) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is benzyl 2-[[1-(pyridin-3-ylcarbamoyl)cyclopentyl]methyl]pentanoate.

Molecular Properties

Compound Namebenzyl 2-[[1-(pyridin-3-ylcarbamoyl)cyclopentyl]methyl]pentanoate
PubChem CID22719747
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Namebenzyl 2-[[1-(pyridin-3-ylcarbamoyl)cyclopentyl]methyl]pentanoate
SMILESCCCC(CC1(C(=O)Nc2cccnc2)CCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H30N2O3/c1-2-9-20(22(27)29-18-19-10-4-3-5-11-19)16-24(13-6-7-14-24)23(28)26-21-12-8-15-25-17-21/h3-5,8,10-12,15,17,20H,2,6-7,9,13-14,16,18H2,1H3,(H,26,28)
InChIKeyATCOVQSRPMCGIL-UHFFFAOYSA-N
XLogP5.13
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[1-(pyridin-3-ylcarbamoyl)cyclopentyl]methyl]pentanoate?
The IUPAC name of benzyl 2-[[1-(pyridin-3-ylcarbamoyl)cyclopentyl]methyl]pentanoate (CID 22719747) is benzyl 2-[[1-(pyridin-3-ylcarbamoyl)cyclopentyl]methyl]pentanoate.
What is the SMILES notation for benzyl 2-[[1-(pyridin-3-ylcarbamoyl)cyclopentyl]methyl]pentanoate?
The canonical SMILES for benzyl 2-[[1-(pyridin-3-ylcarbamoyl)cyclopentyl]methyl]pentanoate is CCCC(CC1(C(=O)Nc2cccnc2)CCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[1-(pyridin-3-ylcarbamoyl)cyclopentyl]methyl]pentanoate?
The InChIKey is ATCOVQSRPMCGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-2-9-20(22(27)29-18-19-10-4-3-5-11-19)16-24(13-6-7-14-24)23(28)26-21-12-8-15-25-17-21/h3-5,8,10-12,15,17,20H,2,6-7,9,13-14,16,18H2,1H3,(H,26,28).
What are the key properties of benzyl 2-[[1-(pyridin-3-ylcarbamoyl)cyclopentyl]methyl]pentanoate?
benzyl 2-[[1-(pyridin-3-ylcarbamoyl)cyclopentyl]methyl]pentanoate has a molecular weight of 394.52 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[1-(pyridin-3-ylcarbamoyl)cyclopentyl]methyl]pentanoate is sourced from PubChem (CID 22719747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).