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

C30H35N3O4S — CID 164619540

IUPAC4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCCc4ccc(OC5CCC5)cc43)cc2)nc1
InChIInChI=1S/C30H35N3O4S/c1-2-38(35,36)28-15-13-25(31-21-28)20-32-30(34)24-10-8-22(9-11-24)16-18-33-17-4-5-23-12-14-27(19-29(23)33)37-26-6-3-7-26/h8-15,19,21,26H,2-7,16-18,20H2,1H3,(H,32,34)
InChIKeyQKHSCJWOXNAELL-UHFFFAOYSA-N
MW533.69 g/mol
LogP4.73
Rot. Bonds10

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

4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide (PubChem CID 164619540) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is 4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide
PubChem CID164619540
Molecular FormulaC30H35N3O4S
Molecular Weight533.69 g/mol
Exact Mass533.23
IUPAC Name4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCCc4ccc(OC5CCC5)cc43)cc2)nc1
InChIInChI=1S/C30H35N3O4S/c1-2-38(35,36)28-15-13-25(31-21-28)20-32-30(34)24-10-8-22(9-11-24)16-18-33-17-4-5-23-12-14-27(19-29(23)33)37-26-6-3-7-26/h8-15,19,21,26H,2-7,16-18,20H2,1H3,(H,32,34)
InChIKeyQKHSCJWOXNAELL-UHFFFAOYSA-N
XLogP4.73
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide?
The IUPAC name of 4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide (CID 164619540) is 4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide.
What is the SMILES notation for 4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide?
The canonical SMILES for 4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCCc4ccc(OC5CCC5)cc43)cc2)nc1.
What is the InChIKey of 4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide?
The InChIKey is QKHSCJWOXNAELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-2-38(35,36)28-15-13-25(31-21-28)20-32-30(34)24-10-8-22(9-11-24)16-18-33-17-4-5-23-12-14-27(19-29(23)33)37-26-6-3-7-26/h8-15,19,21,26H,2-7,16-18,20H2,1H3,(H,32,34).
What are the key properties of 4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide?
4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide has a molecular weight of 533.69 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide is sourced from PubChem (CID 164619540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).