(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-hydroxypiperidine-3-carbonitrile

C29H27Cl2FN4O4 — CID 118904983

IUPAC(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-hydroxypiperidine-3-carbonitrile
SMILESCOc1ccc(CN2C(=O)CCc3c(OC[C@]4(O)CCN(c5ncc(Cl)cc5Cl)C[C@@H]4C#N)ccc(F)c32)cc1
InChIInChI=1S/C29H27Cl2FN4O4/c1-39-21-4-2-18(3-5-21)15-36-26(37)9-6-22-25(8-7-24(32)27(22)36)40-17-29(38)10-11-35(16-19(29)13-33)28-23(31)12-20(30)14-34-28/h2-5,7-8,12,14,19,38H,6,9-11,15-17H2,1H3/t19-,29+/m0/s1
InChIKeyFOPHGPAQNVYGOZ-ADXZGYQBSA-N
MW585.46 g/mol
LogP5.18
Rot. Bonds7

About (3R,4S)-1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-hydroxypiperidine-3-carbonitrile

(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-hydroxypiperidine-3-carbonitrile (PubChem CID 118904983) has the molecular formula C29H27Cl2FN4O4 and a molecular weight of 585.46 g/mol. Its IUPAC name is (3R,4S)-1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-hydroxypiperidine-3-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-hydroxypiperidine-3-carbonitrile
PubChem CID118904983
Molecular FormulaC29H27Cl2FN4O4
Molecular Weight585.46 g/mol
Exact Mass584.14
IUPAC Name(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-hydroxypiperidine-3-carbonitrile
SMILESCOc1ccc(CN2C(=O)CCc3c(OC[C@]4(O)CCN(c5ncc(Cl)cc5Cl)C[C@@H]4C#N)ccc(F)c32)cc1
InChIInChI=1S/C29H27Cl2FN4O4/c1-39-21-4-2-18(3-5-21)15-36-26(37)9-6-22-25(8-7-24(32)27(22)36)40-17-29(38)10-11-35(16-19(29)13-33)28-23(31)12-20(30)14-34-28/h2-5,7-8,12,14,19,38H,6,9-11,15-17H2,1H3/t19-,29+/m0/s1
InChIKeyFOPHGPAQNVYGOZ-ADXZGYQBSA-N
XLogP5.18
TPSA98.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,4S)-1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-hydroxypiperidine-3-carbonitrile with MolForge

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Related Compounds

1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylic acid
CID 118904181
1-(3,5-dichloro-2-pyridinyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-4-hydroxypiperidine-3-carbonitrile
CID 118904345
5-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,4-dichloro-5-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 140808496
5-[[(3S,4S)-1-(3,5-dichloro-2-pyridinyl)-4-hydroxy-3-methoxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904862
8-fluoro-5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-4-yl]methoxy]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118905067
8-fluoro-5-[[(3S,4S)-4-hydroxy-3-methoxypiperidin-4-yl]methoxy]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118905128
5-[[3-amino-1-(3,5-dichloro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904651
5-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118904358
5-[[4-amino-1-(4-chloro-2,6-difluorophenyl)piperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118904161
1-amino-5-[[1-(3,5-dichloro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydroquinolin-2-one
CID 118904110
4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylic acid
CID 118904927
5-[[4-amino-1-(4-chloro-2-fluorophenyl)piperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118903952

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-hydroxypiperidine-3-carbonitrile?
The IUPAC name of (3R,4S)-1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-hydroxypiperidine-3-carbonitrile (CID 118904983) is (3R,4S)-1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-hydroxypiperidine-3-carbonitrile.
What is the SMILES notation for (3R,4S)-1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-hydroxypiperidine-3-carbonitrile?
The canonical SMILES for (3R,4S)-1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-hydroxypiperidine-3-carbonitrile is COc1ccc(CN2C(=O)CCc3c(OC[C@]4(O)CCN(c5ncc(Cl)cc5Cl)C[C@@H]4C#N)ccc(F)c32)cc1.
What is the InChIKey of (3R,4S)-1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-hydroxypiperidine-3-carbonitrile?
The InChIKey is FOPHGPAQNVYGOZ-ADXZGYQBSA-N. The full InChI is InChI=1S/C29H27Cl2FN4O4/c1-39-21-4-2-18(3-5-21)15-36-26(37)9-6-22-25(8-7-24(32)27(22)36)40-17-29(38)10-11-35(16-19(29)13-33)28-23(31)12-20(30)14-34-28/h2-5,7-8,12,14,19,38H,6,9-11,15-17H2,1H3/t19-,29+/m0/s1.
What are the key properties of (3R,4S)-1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-hydroxypiperidine-3-carbonitrile?
(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-hydroxypiperidine-3-carbonitrile has a molecular weight of 585.46 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-hydroxypiperidine-3-carbonitrile is sourced from PubChem (CID 118904983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).