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

C43H52Cl2N8O6 — CID 158811449

IUPACethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)N[C@@H](C)c3ccccc3)CC2)c(Cl)c1.CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3C(C)C)CC2)c(Cl)c1
InChIInChI=1S/C22H27ClN4O3.C21H25ClN4O3/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;1-3-29-20(27)17-13-18(22)19(23-14-17)25-9-11-26(12-10-25)21(28)24-15(2)16-7-5-4-6-8-16/h5-8,13-15H,4,9-12H2,1-3H3,(H,25,29);4-8,13-15H,3,9-12H2,1-2H3,(H,24,28)/t;15-/m.0/s1
InChIKeyIUSYHJQKFOFVMH-OUSDXWPNSA-N
MW847.85 g/mol
LogP7.89
Rot. Bonds10

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

ethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]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 158811449) has the molecular formula C43H52Cl2N8O6 and a molecular weight of 847.85 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID158811449
Molecular FormulaC43H52Cl2N8O6
Molecular Weight847.85 g/mol
Exact Mass846.34
IUPAC Nameethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)N[C@@H](C)c3ccccc3)CC2)c(Cl)c1.CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3C(C)C)CC2)c(Cl)c1
InChIInChI=1S/C22H27ClN4O3.C21H25ClN4O3/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;1-3-29-20(27)17-13-18(22)19(23-14-17)25-9-11-26(12-10-25)21(28)24-15(2)16-7-5-4-6-8-16/h5-8,13-15H,4,9-12H2,1-3H3,(H,25,29);4-8,13-15H,3,9-12H2,1-2H3,(H,24,28)/t;15-/m.0/s1
InChIKeyIUSYHJQKFOFVMH-OUSDXWPNSA-N
XLogP7.89
TPSA149.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.85
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

Ethyl 5-chloro-6-(4-{[(3-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 23642329
Ethyl 5-chloro-6-[4-({[1-(3-isopropenylphenyl)-1methylethyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 24750561
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-[(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-{[(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
Ethyl 6-[4-(anilinocarbonyl)piperazin-1-yl]-5-chloronicotinate
CID 54586076
3-{4-(Anilinocarbonyl)-1-[3-chloro-5-(ethoxycarbonyl)pyridin-2-yl]piperazin-2-yl}propanoic acid
CID 68842714

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;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-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 158811449) is ethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;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-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;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-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)N[C@@H](C)c3ccccc3)CC2)c(Cl)c1.CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3C(C)C)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is IUSYHJQKFOFVMH-OUSDXWPNSA-N. The full InChI is InChI=1S/C22H27ClN4O3.C21H25ClN4O3/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;1-3-29-20(27)17-13-18(22)19(23-14-17)25-9-11-26(12-10-25)21(28)24-15(2)16-7-5-4-6-8-16/h5-8,13-15H,4,9-12H2,1-3H3,(H,25,29);4-8,13-15H,3,9-12H2,1-2H3,(H,24,28)/t;15-/m.0/s1.
What are the key properties of ethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]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 847.85 g/mol, XLogP of 7.89, 10 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-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 158811449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).