2-[[(2S)-1-(1-hydroxyethyl)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]benzonitrile

C27H31N5O2 — CID 135277706

IUPAC2-[[(2S)-1-(1-hydroxyethyl)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]benzonitrile
SMILESCC(O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(Oc3ccccc3C#N)c2CC[C@@H]1C
InChIInChI=1S/C27H31N5O2/c1-18-7-8-24-25(32(18)19(2)33)10-9-23(27(24)34-26-6-4-3-5-20(26)15-28)21-16-30-31(17-21)22-11-13-29-14-12-22/h3-6,9-10,16-19,22,29,33H,7-8,11-14H2,1-2H3/t18-,19?/m0/s1
InChIKeyFJRYSVFJFWEOJP-OYKVQYDMSA-N
MW457.58 g/mol
LogP4.62
Rot. Bonds5

About 2-[[(2S)-1-(1-hydroxyethyl)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]benzonitrile

2-[[(2S)-1-(1-hydroxyethyl)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]benzonitrile (PubChem CID 135277706) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-[[(2S)-1-(1-hydroxyethyl)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]benzonitrile.

Molecular Properties

Compound Name2-[[(2S)-1-(1-hydroxyethyl)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]benzonitrile
PubChem CID135277706
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name2-[[(2S)-1-(1-hydroxyethyl)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]benzonitrile
SMILESCC(O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(Oc3ccccc3C#N)c2CC[C@@H]1C
InChIInChI=1S/C27H31N5O2/c1-18-7-8-24-25(32(18)19(2)33)10-9-23(27(24)34-26-6-4-3-5-20(26)15-28)21-16-30-31(17-21)22-11-13-29-14-12-22/h3-6,9-10,16-19,22,29,33H,7-8,11-14H2,1-2H3/t18-,19?/m0/s1
InChIKeyFJRYSVFJFWEOJP-OYKVQYDMSA-N
XLogP4.62
TPSA86.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(1-hydroxyethyl)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]benzonitrile?
The IUPAC name of 2-[[(2S)-1-(1-hydroxyethyl)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]benzonitrile (CID 135277706) is 2-[[(2S)-1-(1-hydroxyethyl)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]benzonitrile.
What is the SMILES notation for 2-[[(2S)-1-(1-hydroxyethyl)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]benzonitrile?
The canonical SMILES for 2-[[(2S)-1-(1-hydroxyethyl)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]benzonitrile is CC(O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(Oc3ccccc3C#N)c2CC[C@@H]1C.
What is the InChIKey of 2-[[(2S)-1-(1-hydroxyethyl)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]benzonitrile?
The InChIKey is FJRYSVFJFWEOJP-OYKVQYDMSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-18-7-8-24-25(32(18)19(2)33)10-9-23(27(24)34-26-6-4-3-5-20(26)15-28)21-16-30-31(17-21)22-11-13-29-14-12-22/h3-6,9-10,16-19,22,29,33H,7-8,11-14H2,1-2H3/t18-,19?/m0/s1.
What are the key properties of 2-[[(2S)-1-(1-hydroxyethyl)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]benzonitrile?
2-[[(2S)-1-(1-hydroxyethyl)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]benzonitrile has a molecular weight of 457.58 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(1-hydroxyethyl)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]benzonitrile is sourced from PubChem (CID 135277706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).