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

C22H27ClN4O3 — CID 24751995

IUPACethyl 5-chloro-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3C(C)C)CC2)c(Cl)c1
InChIInChI=1S/C22H27ClN4O3/c1-4-30-21(28)16-13-18(23)20(24-14-16)26-9-11-27(12-10-26)22(29)25-19-8-6-5-7-17(19)15(2)3/h5-8,13-15H,4,9-12H2,1-3H3,(H,25,29)
InChIKeyFPAWWWDKCIXGJL-UHFFFAOYSA-N
MW430.94 g/mol
LogP4.39
Rot. Bonds5

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

ethyl 5-chloro-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 24751995) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID24751995
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC Nameethyl 5-chloro-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3C(C)C)CC2)c(Cl)c1
InChIInChI=1S/C22H27ClN4O3/c1-4-30-21(28)16-13-18(23)20(24-14-16)26-9-11-27(12-10-26)22(29)25-19-8-6-5-7-17(19)15(2)3/h5-8,13-15H,4,9-12H2,1-3H3,(H,25,29)
InChIKeyFPAWWWDKCIXGJL-UHFFFAOYSA-N
XLogP4.39
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 54.39
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-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 24751995) is ethyl 5-chloro-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3C(C)C)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is FPAWWWDKCIXGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3/c1-4-30-21(28)16-13-18(23)20(24-14-16)26-9-11-27(12-10-26)22(29)25-19-8-6-5-7-17(19)15(2)3/h5-8,13-15H,4,9-12H2,1-3H3,(H,25,29).
What are the key properties of ethyl 5-chloro-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 430.94 g/mol, XLogP of 4.39, 5 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-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 24751995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).