ethyl 4-[2-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]piperazine-1-carboxylate

C23H29N5O3 — CID 53180605

IUPACethyl 4-[2-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cccnc2N2CCNC(c3ccccc3)C2)CC1
InChIInChI=1S/C23H29N5O3/c1-2-31-23(30)27-15-13-26(14-16-27)22(29)19-9-6-10-25-21(19)28-12-11-24-20(17-28)18-7-4-3-5-8-18/h3-10,20,24H,2,11-17H2,1H3
InChIKeyDSWYDQNWRUOSOZ-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.15
Rot. Bonds4

About ethyl 4-[2-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[2-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 53180605) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is ethyl 4-[2-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID53180605
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Nameethyl 4-[2-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cccnc2N2CCNC(c3ccccc3)C2)CC1
InChIInChI=1S/C23H29N5O3/c1-2-31-23(30)27-15-13-26(14-16-27)22(29)19-9-6-10-25-21(19)28-12-11-24-20(17-28)18-7-4-3-5-8-18/h3-10,20,24H,2,11-17H2,1H3
InChIKeyDSWYDQNWRUOSOZ-UHFFFAOYSA-N
XLogP2.15
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]piperazine-1-carboxylate (CID 53180605) is ethyl 4-[2-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cccnc2N2CCNC(c3ccccc3)C2)CC1.
What is the InChIKey of ethyl 4-[2-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is DSWYDQNWRUOSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-2-31-23(30)27-15-13-26(14-16-27)22(29)19-9-6-10-25-21(19)28-12-11-24-20(17-28)18-7-4-3-5-8-18/h3-10,20,24H,2,11-17H2,1H3.
What are the key properties of ethyl 4-[2-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[2-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 423.52 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-phenylpiperazin-1-yl)pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 53180605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).