ethyl 1-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]-6-oxopiperazine-2-carbonyl]piperidine-4-carboxylate

C34H41ClN6O6S — CID 22727045

IUPACethyl 1-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]-6-oxopiperazine-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC(=O)N2N(C)C2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C34H41ClN6O6S/c1-3-47-34(44)24-10-16-39(17-11-24)33(43)31-22-40(48(45,46)30-7-5-25-20-27(35)6-4-26(25)21-30)23-32(42)41(31)37(2)28-12-18-38(19-13-28)29-8-14-36-15-9-29/h4-9,14-15,20-21,24,28,31H,3,10-13,16-19,22-23H2,1-2H3
InChIKeyOFFVQWYFHFJLPV-UHFFFAOYSA-N
MW697.26 g/mol
LogP3.41
Rot. Bonds8

About ethyl 1-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]-6-oxopiperazine-2-carbonyl]piperidine-4-carboxylate

ethyl 1-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]-6-oxopiperazine-2-carbonyl]piperidine-4-carboxylate (PubChem CID 22727045) has the molecular formula C34H41ClN6O6S and a molecular weight of 697.26 g/mol. Its IUPAC name is ethyl 1-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]-6-oxopiperazine-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]-6-oxopiperazine-2-carbonyl]piperidine-4-carboxylate
PubChem CID22727045
Molecular FormulaC34H41ClN6O6S
Molecular Weight697.26 g/mol
Exact Mass696.25
IUPAC Nameethyl 1-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]-6-oxopiperazine-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC(=O)N2N(C)C2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C34H41ClN6O6S/c1-3-47-34(44)24-10-16-39(17-11-24)33(43)31-22-40(48(45,46)30-7-5-25-20-27(35)6-4-26(25)21-30)23-32(42)41(31)37(2)28-12-18-38(19-13-28)29-8-14-36-15-9-29/h4-9,14-15,20-21,24,28,31H,3,10-13,16-19,22-23H2,1-2H3
InChIKeyOFFVQWYFHFJLPV-UHFFFAOYSA-N
XLogP3.41
TPSA123.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.26
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]-6-oxopiperazine-2-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

4-(6-chloronaphthalen-2-yl)sulfonyl-6-methyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
CID 22727184
4-(6-chloronaphthalen-2-yl)sulfonyl-1-[ethyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
CID 22727119
4-(6-chloronaphthalen-2-yl)sulfonyl-6-(hydroxymethyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one
CID 10940382
4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-[2-[(dimethylamino)methyl]-4-pyridinyl]piperidin-4-yl]-methylamino]piperazin-2-one
CID 22727304
ethyl 7-(6-chloronaphthalen-2-yl)sulfonyl-5-oxo-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-carboxylate
CID 11753561
methyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]amino]-6-oxopiperazine-2-carboxylate;dihydrochloride
CID 139896395
2-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)amino]acetic acid
CID 22727182
methyl 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate;hydrochloride
CID 23447475
ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 126234271
ethyl 1-[1-(3-chlorophenyl)piperidine-4-carbonyl]piperidine-4-carboxylate
CID 17152941
4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(hydroxymethyl)-1-pyridin-4-ylpiperidin-4-yl]methyl]piperazin-2-one
CID 5289586
ethyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-2-carboxylate;hydrochloride
CID 22710075

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]-6-oxopiperazine-2-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]-6-oxopiperazine-2-carbonyl]piperidine-4-carboxylate (CID 22727045) is ethyl 1-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]-6-oxopiperazine-2-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]-6-oxopiperazine-2-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]-6-oxopiperazine-2-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC(=O)N2N(C)C2CCN(c3ccncc3)CC2)CC1.
What is the InChIKey of ethyl 1-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]-6-oxopiperazine-2-carbonyl]piperidine-4-carboxylate?
The InChIKey is OFFVQWYFHFJLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN6O6S/c1-3-47-34(44)24-10-16-39(17-11-24)33(43)31-22-40(48(45,46)30-7-5-25-20-27(35)6-4-26(25)21-30)23-32(42)41(31)37(2)28-12-18-38(19-13-28)29-8-14-36-15-9-29/h4-9,14-15,20-21,24,28,31H,3,10-13,16-19,22-23H2,1-2H3.
What are the key properties of ethyl 1-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]-6-oxopiperazine-2-carbonyl]piperidine-4-carboxylate?
ethyl 1-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]-6-oxopiperazine-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 697.26 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]-6-oxopiperazine-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 22727045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).