[2-(4-Methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate

C34H31N3O5S — CID 4097492

IUPAC[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
SMILESCC1=C(C=C(C=C1)NC(=O)COC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CC5=CC=CC=C54)S(=O)(=O)N6CCCCC6
InChIInChI=1S/C34H31N3O5S/c1-23-16-17-25(20-32(23)43(40,41)37-18-7-2-8-19-37)35-33(38)22-42-34(39)29-21-31(36-30-15-6-5-13-28(29)30)27-14-9-11-24-10-3-4-12-26(24)27/h3-6,9-17,20-21H,2,7-8,18-19,22H2,1H3,(H,35,38)
InChIKeyMJIJFQQFODWSPI-UHFFFAOYSA-N
MW593.70 g/mol
LogP6.20
Rot. Bonds8

About [2-(4-Methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate

[2-(4-Methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate (PubChem CID 4097492) has the molecular formula C34H31N3O5S and a molecular weight of 593.70 g/mol. Its IUPAC name is [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-Methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
PubChem CID4097492
Molecular FormulaC34H31N3O5S
Molecular Weight593.70 g/mol
Exact Mass593.20
IUPAC Name[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
SMILESCC1=C(C=C(C=C1)NC(=O)COC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CC5=CC=CC=C54)S(=O)(=O)N6CCCCC6
InChIInChI=1S/C34H31N3O5S/c1-23-16-17-25(20-32(23)43(40,41)37-18-7-2-8-19-37)35-33(38)22-42-34(39)29-21-31(36-30-15-6-5-13-28(29)30)27-14-9-11-24-10-3-4-12-26(24)27/h3-6,9-17,20-21H,2,7-8,18-19,22H2,1H3,(H,35,38)
InChIKeyMJIJFQQFODWSPI-UHFFFAOYSA-N
XLogP6.20
TPSA114.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity1070

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-Methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?
The IUPAC name of [2-(4-Methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate (CID 4097492) is [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-Methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-Methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate is CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CC5=CC=CC=C54)S(=O)(=O)N6CCCCC6.
What is the InChIKey of [2-(4-Methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?
The InChIKey is MJIJFQQFODWSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O5S/c1-23-16-17-25(20-32(23)43(40,41)37-18-7-2-8-19-37)35-33(38)22-42-34(39)29-21-31(36-30-15-6-5-13-28(29)30)27-14-9-11-24-10-3-4-12-26(24)27/h3-6,9-17,20-21H,2,7-8,18-19,22H2,1H3,(H,35,38).
What are the key properties of [2-(4-Methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?
[2-(4-Methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate has a molecular weight of 593.70 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-Methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate is sourced from PubChem (CID 4097492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).