ethyl 5-chloro-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate

C25H31ClN4O3 — CID 24750561

IUPACethyl 5-chloro-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3ncc(C(=O)OCC)cc3Cl)CC2)c1
InChIInChI=1S/C25H31ClN4O3/c1-6-33-23(31)19-15-21(26)22(27-16-19)29-10-12-30(13-11-29)24(32)28-25(4,5)20-9-7-8-18(14-20)17(2)3/h7-9,14-16H,2,6,10-13H2,1,3-5H3,(H,28,32)
InChIKeyZVHLDDLUXJXUBT-UHFFFAOYSA-N
MW471.00 g/mol
LogP4.71
Rot. Bonds6

About ethyl 5-chloro-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 5-chloro-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 24750561) has the molecular formula C25H31ClN4O3 and a molecular weight of 471.00 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID24750561
Molecular FormulaC25H31ClN4O3
Molecular Weight471.00 g/mol
Exact Mass470.21
IUPAC Nameethyl 5-chloro-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3ncc(C(=O)OCC)cc3Cl)CC2)c1
InChIInChI=1S/C25H31ClN4O3/c1-6-33-23(31)19-15-21(26)22(27-16-19)29-10-12-30(13-11-29)24(32)28-25(4,5)20-9-7-8-18(14-20)17(2)3/h7-9,14-16H,2,6,10-13H2,1,3-5H3,(H,28,32)
InChIKeyZVHLDDLUXJXUBT-UHFFFAOYSA-N
XLogP4.71
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 24750561) is ethyl 5-chloro-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3ncc(C(=O)OCC)cc3Cl)CC2)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is ZVHLDDLUXJXUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O3/c1-6-33-23(31)19-15-21(26)22(27-16-19)29-10-12-30(13-11-29)24(32)28-25(4,5)20-9-7-8-18(14-20)17(2)3/h7-9,14-16H,2,6,10-13H2,1,3-5H3,(H,28,32).
What are the key properties of ethyl 5-chloro-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 471.00 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 24750561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).