(3S,4R)-4-amino-1-[6-[3-fluoro-2-[(E)-hydroxyiminomethyl]phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]piperidin-3-ol

C28H26F2N4O2 — CID 134168318

IUPAC(3S,4R)-4-amino-1-[6-[3-fluoro-2-[(E)-hydroxyiminomethyl]phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]piperidin-3-ol
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cccc(F)c4/C=N/O)cc3c2N2CC[C@@H](N)[C@@H](O)C2)c1
InChIInChI=1S/C28H26F2N4O2/c1-16-9-18(11-19(29)10-16)22-13-32-26-6-5-17(20-3-2-4-24(30)23(20)14-33-36)12-21(26)28(22)34-8-7-25(31)27(35)15-34/h2-6,9-14,25,27,35-36H,7-8,15,31H2,1H3/b33-14+/t25-,27+/m1/s1
InChIKeyWESBXBDTMSTIFL-HSOYDPAJSA-N
MW488.54 g/mol
LogP4.86
Rot. Bonds4

About (3S,4R)-4-amino-1-[6-[3-fluoro-2-[(E)-hydroxyiminomethyl]phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]piperidin-3-ol

(3S,4R)-4-amino-1-[6-[3-fluoro-2-[(E)-hydroxyiminomethyl]phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]piperidin-3-ol (PubChem CID 134168318) has the molecular formula C28H26F2N4O2 and a molecular weight of 488.54 g/mol. Its IUPAC name is (3S,4R)-4-amino-1-[6-[3-fluoro-2-[(E)-hydroxyiminomethyl]phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-amino-1-[6-[3-fluoro-2-[(E)-hydroxyiminomethyl]phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]piperidin-3-ol
PubChem CID134168318
Molecular FormulaC28H26F2N4O2
Molecular Weight488.54 g/mol
Exact Mass488.20
IUPAC Name(3S,4R)-4-amino-1-[6-[3-fluoro-2-[(E)-hydroxyiminomethyl]phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]piperidin-3-ol
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cccc(F)c4/C=N/O)cc3c2N2CC[C@@H](N)[C@@H](O)C2)c1
InChIInChI=1S/C28H26F2N4O2/c1-16-9-18(11-19(29)10-16)22-13-32-26-6-5-17(20-3-2-4-24(30)23(20)14-33-36)12-21(26)28(22)34-8-7-25(31)27(35)15-34/h2-6,9-14,25,27,35-36H,7-8,15,31H2,1H3/b33-14+/t25-,27+/m1/s1
InChIKeyWESBXBDTMSTIFL-HSOYDPAJSA-N
XLogP4.86
TPSA94.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine
CID 140837106
3-[4-[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 140836931
(NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine
CID 146676574
3-[4-(4-amino-3-hydroxypiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 175324274
(NE)-N-[[4-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]methylidene]hydroxylamine
CID 146676584
3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 140837070
[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxyphenyl]-(azetidin-1-yl)methanone
CID 134255290
3-[4-[(4R)-4-amino-3-methylpiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;formic acid
CID 145443367
2-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-[(E)-methoxyiminomethyl]phenol
CID 146676594
3-[4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(methoxymethoxy)benzonitrile
CID 140844138
3-[4-[(3R,4R)-4-amino-3-(2-hydroxyethoxy)piperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile
CID 140837172
N-[[3-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]methylidene]hydroxylamine
CID 175383689

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-amino-1-[6-[3-fluoro-2-[(E)-hydroxyiminomethyl]phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]piperidin-3-ol?
The IUPAC name of (3S,4R)-4-amino-1-[6-[3-fluoro-2-[(E)-hydroxyiminomethyl]phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]piperidin-3-ol (CID 134168318) is (3S,4R)-4-amino-1-[6-[3-fluoro-2-[(E)-hydroxyiminomethyl]phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]piperidin-3-ol.
What is the SMILES notation for (3S,4R)-4-amino-1-[6-[3-fluoro-2-[(E)-hydroxyiminomethyl]phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]piperidin-3-ol?
The canonical SMILES for (3S,4R)-4-amino-1-[6-[3-fluoro-2-[(E)-hydroxyiminomethyl]phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]piperidin-3-ol is Cc1cc(F)cc(-c2cnc3ccc(-c4cccc(F)c4/C=N/O)cc3c2N2CC[C@@H](N)[C@@H](O)C2)c1.
What is the InChIKey of (3S,4R)-4-amino-1-[6-[3-fluoro-2-[(E)-hydroxyiminomethyl]phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]piperidin-3-ol?
The InChIKey is WESBXBDTMSTIFL-HSOYDPAJSA-N. The full InChI is InChI=1S/C28H26F2N4O2/c1-16-9-18(11-19(29)10-16)22-13-32-26-6-5-17(20-3-2-4-24(30)23(20)14-33-36)12-21(26)28(22)34-8-7-25(31)27(35)15-34/h2-6,9-14,25,27,35-36H,7-8,15,31H2,1H3/b33-14+/t25-,27+/m1/s1.
What are the key properties of (3S,4R)-4-amino-1-[6-[3-fluoro-2-[(E)-hydroxyiminomethyl]phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]piperidin-3-ol?
(3S,4R)-4-amino-1-[6-[3-fluoro-2-[(E)-hydroxyiminomethyl]phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]piperidin-3-ol has a molecular weight of 488.54 g/mol, XLogP of 4.86, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-amino-1-[6-[3-fluoro-2-[(E)-hydroxyiminomethyl]phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]piperidin-3-ol is sourced from PubChem (CID 134168318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).