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

C30H37N3O3S — CID 164614455

IUPACN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCCc4ccc(CC(C)C)cc43)cc2)nc1
InChIInChI=1S/C30H37N3O3S/c1-4-37(35,36)28-14-13-27(31-21-28)20-32-30(34)26-11-7-23(8-12-26)15-17-33-16-5-6-25-10-9-24(18-22(2)3)19-29(25)33/h7-14,19,21-22H,4-6,15-18,20H2,1-3H3,(H,32,34)
InChIKeyKDHQCMLLHSZETR-UHFFFAOYSA-N
MW519.71 g/mol
LogP5.00
Rot. Bonds10

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

N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide (PubChem CID 164614455) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide
PubChem CID164614455
Molecular FormulaC30H37N3O3S
Molecular Weight519.71 g/mol
Exact Mass519.26
IUPAC NameN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCCc4ccc(CC(C)C)cc43)cc2)nc1
InChIInChI=1S/C30H37N3O3S/c1-4-37(35,36)28-14-13-27(31-21-28)20-32-30(34)26-11-7-23(8-12-26)15-17-33-16-5-6-25-10-9-24(18-22(2)3)19-29(25)33/h7-14,19,21-22H,4-6,15-18,20H2,1-3H3,(H,32,34)
InChIKeyKDHQCMLLHSZETR-UHFFFAOYSA-N
XLogP5.00
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.71
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide?
The IUPAC name of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide (CID 164614455) is N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide.
What is the SMILES notation for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide?
The canonical SMILES for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCCc4ccc(CC(C)C)cc43)cc2)nc1.
What is the InChIKey of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide?
The InChIKey is KDHQCMLLHSZETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3S/c1-4-37(35,36)28-14-13-27(31-21-28)20-32-30(34)26-11-7-23(8-12-26)15-17-33-16-5-6-25-10-9-24(18-22(2)3)19-29(25)33/h7-14,19,21-22H,4-6,15-18,20H2,1-3H3,(H,32,34).
What are the key properties of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide?
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide has a molecular weight of 519.71 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide is sourced from PubChem (CID 164614455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).