[6-fluoro-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone

C27H31FN4O2S — CID 142581621

IUPAC[6-fluoro-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone
SMILESCSN1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(CO)(c3ccccc3)CC2)CC1
InChIInChI=1S/C27H31FN4O2S/c1-35-32-15-13-31(14-16-32)26(34)23-18-29-24-8-7-21(28)17-22(24)25(23)30-11-9-27(19-33,10-12-30)20-5-3-2-4-6-20/h2-8,17-18,33H,9-16,19H2,1H3
InChIKeyWGNQQDLHTNURCF-UHFFFAOYSA-N
MW494.64 g/mol
LogP3.94
Rot. Bonds5

About [6-fluoro-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone

[6-fluoro-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone (PubChem CID 142581621) has the molecular formula C27H31FN4O2S and a molecular weight of 494.64 g/mol. Its IUPAC name is [6-fluoro-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-fluoro-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone
PubChem CID142581621
Molecular FormulaC27H31FN4O2S
Molecular Weight494.64 g/mol
Exact Mass494.22
IUPAC Name[6-fluoro-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone
SMILESCSN1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(CO)(c3ccccc3)CC2)CC1
InChIInChI=1S/C27H31FN4O2S/c1-35-32-15-13-31(14-16-32)26(34)23-18-29-24-8-7-21(28)17-22(24)25(23)30-11-9-27(19-33,10-12-30)20-5-3-2-4-6-20/h2-8,17-18,33H,9-16,19H2,1H3
InChIKeyWGNQQDLHTNURCF-UHFFFAOYSA-N
XLogP3.94
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-fluoro-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[6-fluoro-4-(4-phenylsulfanylpiperazin-1-yl)quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone
CID 174205767
[6-fluoro-4-[4-(2-hydroxyethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 155092572
2-[1-[6-fluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]piperidin-4-yl]acetonitrile
CID 142581516
cyclopropyl-[4-[6-fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]piperazin-1-yl]methanone
CID 142581260
1-[6-fluoro-3-(piperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile
CID 142581187
[4-(4-benzylpiperidin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 151062239
1-[6,7-difluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 174205260
[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-fluoroquinolin-3-yl]-morpholin-4-ylmethanone
CID 142581622
[4-[4-(3-azaspiro[5.5]undecan-3-yl)-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone
CID 142581654
1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 142581499
ethane;(6-fluoro-4-piperazin-1-ylquinolin-3-yl)-(4-methylsulfinylpiperazin-1-yl)methanone
CID 142581238
[6-fluoro-4-(4-phenylpiperazin-1-yl)quinolin-3-yl]-phenylmethanone;hydrochloride
CID 126851117

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone?
The IUPAC name of [6-fluoro-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone (CID 142581621) is [6-fluoro-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-fluoro-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone?
The canonical SMILES for [6-fluoro-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone is CSN1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(CO)(c3ccccc3)CC2)CC1.
What is the InChIKey of [6-fluoro-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone?
The InChIKey is WGNQQDLHTNURCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2S/c1-35-32-15-13-31(14-16-32)26(34)23-18-29-24-8-7-21(28)17-22(24)25(23)30-11-9-27(19-33,10-12-30)20-5-3-2-4-6-20/h2-8,17-18,33H,9-16,19H2,1H3.
What are the key properties of [6-fluoro-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone?
[6-fluoro-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone has a molecular weight of 494.64 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone is sourced from PubChem (CID 142581621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).