ethyl 2-[3-[3-(benzylamino)-3-oxopropyl]-4-[4-(4-cyanophenyl)piperazin-1-yl]piperidin-1-yl]acetate

C30H39N5O3 — CID 139707147

IUPACethyl 2-[3-[3-(benzylamino)-3-oxopropyl]-4-[4-(4-cyanophenyl)piperazin-1-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(N2CCN(c3ccc(C#N)cc3)CC2)C(CCC(=O)NCc2ccccc2)C1
InChIInChI=1S/C30H39N5O3/c1-2-38-30(37)23-33-15-14-28(26(22-33)10-13-29(36)32-21-25-6-4-3-5-7-25)35-18-16-34(17-19-35)27-11-8-24(20-31)9-12-27/h3-9,11-12,26,28H,2,10,13-19,21-23H2,1H3,(H,32,36)
InChIKeySCQCQMCATLLDBD-UHFFFAOYSA-N
MW517.67 g/mol
LogP3.03
Rot. Bonds10

About ethyl 2-[3-[3-(benzylamino)-3-oxopropyl]-4-[4-(4-cyanophenyl)piperazin-1-yl]piperidin-1-yl]acetate

ethyl 2-[3-[3-(benzylamino)-3-oxopropyl]-4-[4-(4-cyanophenyl)piperazin-1-yl]piperidin-1-yl]acetate (PubChem CID 139707147) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is ethyl 2-[3-[3-(benzylamino)-3-oxopropyl]-4-[4-(4-cyanophenyl)piperazin-1-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[3-(benzylamino)-3-oxopropyl]-4-[4-(4-cyanophenyl)piperazin-1-yl]piperidin-1-yl]acetate
PubChem CID139707147
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC Nameethyl 2-[3-[3-(benzylamino)-3-oxopropyl]-4-[4-(4-cyanophenyl)piperazin-1-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(N2CCN(c3ccc(C#N)cc3)CC2)C(CCC(=O)NCc2ccccc2)C1
InChIInChI=1S/C30H39N5O3/c1-2-38-30(37)23-33-15-14-28(26(22-33)10-13-29(36)32-21-25-6-4-3-5-7-25)35-18-16-34(17-19-35)27-11-8-24(20-31)9-12-27/h3-9,11-12,26,28H,2,10,13-19,21-23H2,1H3,(H,32,36)
InChIKeySCQCQMCATLLDBD-UHFFFAOYSA-N
XLogP3.03
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-(benzylamino)-3-oxopropyl]-4-[4-(4-cyanophenyl)piperazin-1-yl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[3-(benzylamino)-3-oxopropyl]-4-[4-(4-cyanophenyl)piperazin-1-yl]piperidin-1-yl]acetate (CID 139707147) is ethyl 2-[3-[3-(benzylamino)-3-oxopropyl]-4-[4-(4-cyanophenyl)piperazin-1-yl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[3-(benzylamino)-3-oxopropyl]-4-[4-(4-cyanophenyl)piperazin-1-yl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[3-(benzylamino)-3-oxopropyl]-4-[4-(4-cyanophenyl)piperazin-1-yl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(N2CCN(c3ccc(C#N)cc3)CC2)C(CCC(=O)NCc2ccccc2)C1.
What is the InChIKey of ethyl 2-[3-[3-(benzylamino)-3-oxopropyl]-4-[4-(4-cyanophenyl)piperazin-1-yl]piperidin-1-yl]acetate?
The InChIKey is SCQCQMCATLLDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-2-38-30(37)23-33-15-14-28(26(22-33)10-13-29(36)32-21-25-6-4-3-5-7-25)35-18-16-34(17-19-35)27-11-8-24(20-31)9-12-27/h3-9,11-12,26,28H,2,10,13-19,21-23H2,1H3,(H,32,36).
What are the key properties of ethyl 2-[3-[3-(benzylamino)-3-oxopropyl]-4-[4-(4-cyanophenyl)piperazin-1-yl]piperidin-1-yl]acetate?
ethyl 2-[3-[3-(benzylamino)-3-oxopropyl]-4-[4-(4-cyanophenyl)piperazin-1-yl]piperidin-1-yl]acetate has a molecular weight of 517.67 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[3-(benzylamino)-3-oxopropyl]-4-[4-(4-cyanophenyl)piperazin-1-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 139707147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).