ethyl 4-[[6-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carboxylate

C24H31N5O3 — CID 53180814

IUPACethyl 4-[[6-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc(N3CCNC(c4ccccc4)C3)nc2)CC1
InChIInChI=1S/C24H31N5O3/c1-2-32-24(31)28-13-10-20(11-14-28)27-23(30)19-8-9-22(26-16-19)29-15-12-25-21(17-29)18-6-4-3-5-7-18/h3-9,16,20-21,25H,2,10-15,17H2,1H3,(H,27,30)
InChIKeyXQVQERBCFIERCF-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.58
Rot. Bonds5

About ethyl 4-[[6-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[6-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 53180814) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is ethyl 4-[[6-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID53180814
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Nameethyl 4-[[6-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc(N3CCNC(c4ccccc4)C3)nc2)CC1
InChIInChI=1S/C24H31N5O3/c1-2-32-24(31)28-13-10-20(11-14-28)27-23(30)19-8-9-22(26-16-19)29-15-12-25-21(17-29)18-6-4-3-5-7-18/h3-9,16,20-21,25H,2,10-15,17H2,1H3,(H,27,30)
InChIKeyXQVQERBCFIERCF-UHFFFAOYSA-N
XLogP2.58
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[6-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carboxylate (CID 53180814) is ethyl 4-[[6-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[6-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[6-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2ccc(N3CCNC(c4ccccc4)C3)nc2)CC1.
What is the InChIKey of ethyl 4-[[6-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is XQVQERBCFIERCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-2-32-24(31)28-13-10-20(11-14-28)27-23(30)19-8-9-22(26-16-19)29-15-12-25-21(17-29)18-6-4-3-5-7-18/h3-9,16,20-21,25H,2,10-15,17H2,1H3,(H,27,30).
What are the key properties of ethyl 4-[[6-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[6-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 53180814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).