ethyl 2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate

C23H27ClN4O4 — CID 66968382

IUPACethyl 2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N1CC(O)C(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C23H27ClN4O4/c1-2-32-23(31)18-4-3-9-25-21(18)28-14-19(20(29)15-28)26-10-12-27(13-11-26)22(30)16-5-7-17(24)8-6-16/h3-9,19-20,29H,2,10-15H2,1H3
InChIKeyBUPPXPXUTFBKAF-UHFFFAOYSA-N
MW458.95 g/mol
LogP1.92
Rot. Bonds5

About ethyl 2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate

ethyl 2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate (PubChem CID 66968382) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is ethyl 2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate
PubChem CID66968382
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Nameethyl 2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N1CC(O)C(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C23H27ClN4O4/c1-2-32-23(31)18-4-3-9-25-21(18)28-14-19(20(29)15-28)26-10-12-27(13-11-26)22(30)16-5-7-17(24)8-6-16/h3-9,19-20,29H,2,10-15H2,1H3
InChIKeyBUPPXPXUTFBKAF-UHFFFAOYSA-N
XLogP1.92
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate (CID 66968382) is ethyl 2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1N1CC(O)C(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of ethyl 2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate?
The InChIKey is BUPPXPXUTFBKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c1-2-32-23(31)18-4-3-9-25-21(18)28-14-19(20(29)15-28)26-10-12-27(13-11-26)22(30)16-5-7-17(24)8-6-16/h3-9,19-20,29H,2,10-15H2,1H3.
What are the key properties of ethyl 2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate?
ethyl 2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate has a molecular weight of 458.95 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 66968382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).