ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate

C48H50Cl2N8O6 — CID 157068551

IUPACethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)N[C@@H](C)c3cccc4ccccc34)CC2)c(Cl)c1.CCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccc4ccccc34)CC2)c(Cl)c1
InChIInChI=1S/C25H27ClN4O3.C23H23ClN4O3/c1-3-33-24(31)19-15-22(26)23(27-16-19)29-11-13-30(14-12-29)25(32)28-17(2)20-10-6-8-18-7-4-5-9-21(18)20;1-2-31-22(29)17-14-19(24)21(25-15-17)27-10-12-28(13-11-27)23(30)26-20-9-5-7-16-6-3-4-8-18(16)20/h4-10,15-17H,3,11-14H2,1-2H3,(H,28,32);3-9,14-15H,2,10-13H2,1H3,(H,26,30)/t17-;/m0./s1
InChIKeyACDUXRGRTKDPNK-LMOVPXPDSA-N
MW905.88 g/mol
LogP9.08
Rot. Bonds9

About ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 157068551) has the molecular formula C48H50Cl2N8O6 and a molecular weight of 905.88 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID157068551
Molecular FormulaC48H50Cl2N8O6
Molecular Weight905.88 g/mol
Exact Mass904.32
IUPAC Nameethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)N[C@@H](C)c3cccc4ccccc34)CC2)c(Cl)c1.CCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccc4ccccc34)CC2)c(Cl)c1
InChIInChI=1S/C25H27ClN4O3.C23H23ClN4O3/c1-3-33-24(31)19-15-22(26)23(27-16-19)29-11-13-30(14-12-29)25(32)28-17(2)20-10-6-8-18-7-4-5-9-21(18)20;1-2-31-22(29)17-14-19(24)21(25-15-17)27-10-12-28(13-11-27)23(30)26-20-9-5-7-16-6-3-4-8-18(16)20/h4-10,15-17H,3,11-14H2,1-2H3,(H,28,32);3-9,14-15H,2,10-13H2,1H3,(H,26,30)/t17-;/m0./s1
InChIKeyACDUXRGRTKDPNK-LMOVPXPDSA-N
XLogP9.08
TPSA149.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.88
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

Ethyl 5-chloro-6-[4-({[1-(3-isopropenylphenyl)-1methylethyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 24750561
Ethyl 5-chloro-6-{4-[(2-naphthylamino)carbonyl]piperazin-1-yl}nicotinate
CID 24751712
Ethyl 5-chloro-6-(4-{[(3-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751850
Ethyl 5-chloro-6-{4-[(1-naphthylamino)carbonyl]piperazin-1-yl}nicotinate
CID 24751997
Ethyl 5-chloro-6-(4-{[(2-isopropylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751995
Ethyl 5-chloro-6-(4-{[(2-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751999
Ethyl 5-chloro-6-(4-{[(4-isopropylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 54579996
ethyl 5-chloro-6-[3-(2-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]pyridine-3-carboxylate
CID 66906108
Ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-6-[4-(octylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 159814175
3-[4-[3-Cyano-5-ethoxycarbonyl-6-(trifluoromethyl)pyridin-2-yl]-1-(phenylcarbamoyl)piperazin-2-yl]propanoic acid;ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 161852346
ethyl 6-[4-({(tert-butoxycarbonyl)[(1R)-1-(1-naphthyl)ethyl]amino}methyl)-3-phenylpiperidin-1-yl]-5-chloronicotinate
CID 66906018
Propan-2-yl 2-[4-[(3-benzylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride
CID 67322841

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 157068551) is ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)N[C@@H](C)c3cccc4ccccc34)CC2)c(Cl)c1.CCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccc4ccccc34)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is ACDUXRGRTKDPNK-LMOVPXPDSA-N. The full InChI is InChI=1S/C25H27ClN4O3.C23H23ClN4O3/c1-3-33-24(31)19-15-22(26)23(27-16-19)29-11-13-30(14-12-29)25(32)28-17(2)20-10-6-8-18-7-4-5-9-21(18)20;1-2-31-22(29)17-14-19(24)21(25-15-17)27-10-12-28(13-11-27)23(30)26-20-9-5-7-16-6-3-4-8-18(16)20/h4-10,15-17H,3,11-14H2,1-2H3,(H,28,32);3-9,14-15H,2,10-13H2,1H3,(H,26,30)/t17-;/m0./s1.
What are the key properties of ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 905.88 g/mol, XLogP of 9.08, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-(naphthalen-1-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 157068551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).