N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide

C29H33N3O5S — CID 164622834

IUPACN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCCc4ccc(OC5COC5)cc43)cc2)nc1
InChIInChI=1S/C29H33N3O5S/c1-2-38(34,35)27-12-10-24(30-18-27)17-31-29(33)23-7-5-21(6-8-23)13-15-32-14-3-4-22-9-11-25(16-28(22)32)37-26-19-36-20-26/h5-12,16,18,26H,2-4,13-15,17,19-20H2,1H3,(H,31,33)
InChIKeyDJZYSUHSWIOQFE-UHFFFAOYSA-N
MW535.67 g/mol
LogP3.58
Rot. Bonds10

About N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide

N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide (PubChem CID 164622834) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide
PubChem CID164622834
Molecular FormulaC29H33N3O5S
Molecular Weight535.67 g/mol
Exact Mass535.21
IUPAC NameN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCCc4ccc(OC5COC5)cc43)cc2)nc1
InChIInChI=1S/C29H33N3O5S/c1-2-38(34,35)27-12-10-24(30-18-27)17-31-29(33)23-7-5-21(6-8-23)13-15-32-14-3-4-22-9-11-25(16-28(22)32)37-26-19-36-20-26/h5-12,16,18,26H,2-4,13-15,17,19-20H2,1H3,(H,31,33)
InChIKeyDJZYSUHSWIOQFE-UHFFFAOYSA-N
XLogP3.58
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide?
The IUPAC name of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide (CID 164622834) is N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide.
What is the SMILES notation for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide?
The canonical SMILES for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCCc4ccc(OC5COC5)cc43)cc2)nc1.
What is the InChIKey of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide?
The InChIKey is DJZYSUHSWIOQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-2-38(34,35)27-12-10-24(30-18-27)17-31-29(33)23-7-5-21(6-8-23)13-15-32-14-3-4-22-9-11-25(16-28(22)32)37-26-19-36-20-26/h5-12,16,18,26H,2-4,13-15,17,19-20H2,1H3,(H,31,33).
What are the key properties of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide?
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide has a molecular weight of 535.67 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide is sourced from PubChem (CID 164622834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).