ethyl 5-chloro-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate

C23H23ClN4O3 — CID 24751712

IUPACethyl 5-chloro-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc4ccccc4c3)CC2)c(Cl)c1
InChIInChI=1S/C23H23ClN4O3/c1-2-31-22(29)18-14-20(24)21(25-15-18)27-9-11-28(12-10-27)23(30)26-19-8-7-16-5-3-4-6-17(16)13-19/h3-8,13-15H,2,9-12H2,1H3,(H,26,30)
InChIKeyOJRJJUBSQBZLSO-UHFFFAOYSA-N
MW438.92 g/mol
LogP4.42
Rot. Bonds4

About ethyl 5-chloro-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate

ethyl 5-chloro-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 24751712) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID24751712
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Nameethyl 5-chloro-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc4ccccc4c3)CC2)c(Cl)c1
InChIInChI=1S/C23H23ClN4O3/c1-2-31-22(29)18-14-20(24)21(25-15-18)27-9-11-28(12-10-27)23(30)26-19-8-7-16-5-3-4-6-17(16)13-19/h3-8,13-15H,2,9-12H2,1H3,(H,26,30)
InChIKeyOJRJJUBSQBZLSO-UHFFFAOYSA-N
XLogP4.42
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-chloro-6-(4-{[(3-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 23642329
Ethyl 5-cyano-6-{4-[(2-naphthylamino)carbonyl]piperazin-1-yl}-2-(trifluoromethyl)nicotinate
CID 24750557
Ethyl 5-chloro-6-[4-({[1-(3-isopropenylphenyl)-1methylethyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 24750561
Ethyl 6-{4-[(benzoylamino)carbonothioyl]piperazin-1-yl}-5-chloronicotinate
CID 24751017
Ethyl 5-chloro-6-(4-{[(3,4-dichlorobenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751576
Ethyl 5-chloro-6-(4-{[(2-methylbenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751577
Ethyl 5-chloro-6-(4-{[(4-methylbenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751710
Ethyl 5-chloro-6-(4-{[(3-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751850
Ethyl 5-chloro-6-(4-{[(4-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751851
ethyl 5-chloro-6-[4-({[(1S)-1-phenylethyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 24751996
Ethyl 5-chloro-6-{4-[(1-naphthylamino)carbonyl]piperazin-1-yl}nicotinate
CID 24751997
Ethyl 5-chloro-6-(4-{[(4-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751998

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate (CID 24751712) is ethyl 5-chloro-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc4ccccc4c3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is OJRJJUBSQBZLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-2-31-22(29)18-14-20(24)21(25-15-18)27-9-11-28(12-10-27)23(30)26-19-8-7-16-5-3-4-6-17(16)13-19/h3-8,13-15H,2,9-12H2,1H3,(H,26,30).
What are the key properties of ethyl 5-chloro-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 438.92 g/mol, XLogP of 4.42, 4 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-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 24751712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).