2-fluoro-2-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]propanal

C26H29FN2O4S — CID 174540030

IUPAC2-fluoro-2-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]propanal
SMILESCc1nc2ccc(N3CCC(C)(O)CC3)cc2c(-c2ccc(S(C)(=O)=O)cc2)c1C(C)(F)C=O
InChIInChI=1S/C26H29FN2O4S/c1-17-24(26(3,27)16-30)23(18-5-8-20(9-6-18)34(4,32)33)21-15-19(7-10-22(21)28-17)29-13-11-25(2,31)12-14-29/h5-10,15-16,31H,11-14H2,1-4H3
InChIKeyRDQCQVLFQHKJEY-UHFFFAOYSA-N
MW484.59 g/mol
LogP4.35
Rot. Bonds5

About 2-fluoro-2-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]propanal

2-fluoro-2-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]propanal (PubChem CID 174540030) has the molecular formula C26H29FN2O4S and a molecular weight of 484.59 g/mol. Its IUPAC name is 2-fluoro-2-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]propanal.

Molecular Properties

Compound Name2-fluoro-2-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]propanal
PubChem CID174540030
Molecular FormulaC26H29FN2O4S
Molecular Weight484.59 g/mol
Exact Mass484.18
IUPAC Name2-fluoro-2-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]propanal
SMILESCc1nc2ccc(N3CCC(C)(O)CC3)cc2c(-c2ccc(S(C)(=O)=O)cc2)c1C(C)(F)C=O
InChIInChI=1S/C26H29FN2O4S/c1-17-24(26(3,27)16-30)23(18-5-8-20(9-6-18)34(4,32)33)21-15-19(7-10-22(21)28-17)29-13-11-25(2,31)12-14-29/h5-10,15-16,31H,11-14H2,1-4H3
InChIKeyRDQCQVLFQHKJEY-UHFFFAOYSA-N
XLogP4.35
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]propanal?
The IUPAC name of 2-fluoro-2-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]propanal (CID 174540030) is 2-fluoro-2-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]propanal.
What is the SMILES notation for 2-fluoro-2-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]propanal?
The canonical SMILES for 2-fluoro-2-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]propanal is Cc1nc2ccc(N3CCC(C)(O)CC3)cc2c(-c2ccc(S(C)(=O)=O)cc2)c1C(C)(F)C=O.
What is the InChIKey of 2-fluoro-2-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]propanal?
The InChIKey is RDQCQVLFQHKJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4S/c1-17-24(26(3,27)16-30)23(18-5-8-20(9-6-18)34(4,32)33)21-15-19(7-10-22(21)28-17)29-13-11-25(2,31)12-14-29/h5-10,15-16,31H,11-14H2,1-4H3.
What are the key properties of 2-fluoro-2-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]propanal?
2-fluoro-2-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]propanal has a molecular weight of 484.59 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-methyl-4-(4-methylsulfonylphenyl)quinolin-3-yl]propanal is sourced from PubChem (CID 174540030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).