5-[(3S,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile

C50H66N10O2 — CID 157491028

IUPAC5-[(3S,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile
SMILESCC(C)N1CCN(C(=O)CN2C[C@H](C)C[C@@H](c3ccc(C#N)c4ncccc34)C2)CC1.CC(C)N1CCN(C(=O)CN2C[C@H](C)C[C@H](c3ccc(C#N)c4ncccc34)C2)CC1
InChIInChI=1S/2C25H33N5O/c2*1-18(2)29-9-11-30(12-10-29)24(31)17-28-15-19(3)13-21(16-28)22-7-6-20(14-26)25-23(22)5-4-8-27-25/h2*4-8,18-19,21H,9-13,15-17H2,1-3H3/t19-,21+;19-,21-/m11/s1
InChIKeyBXGWKTGOIVSJAS-KWWGRDQJSA-N
MW839.15 g/mol
LogP6.17
Rot. Bonds8

About 5-[(3S,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile

5-[(3S,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile (PubChem CID 157491028) has the molecular formula C50H66N10O2 and a molecular weight of 839.15 g/mol. Its IUPAC name is 5-[(3S,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(3S,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile
PubChem CID157491028
Molecular FormulaC50H66N10O2
Molecular Weight839.15 g/mol
Exact Mass838.54
IUPAC Name5-[(3S,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile
SMILESCC(C)N1CCN(C(=O)CN2C[C@H](C)C[C@@H](c3ccc(C#N)c4ncccc34)C2)CC1.CC(C)N1CCN(C(=O)CN2C[C@H](C)C[C@H](c3ccc(C#N)c4ncccc34)C2)CC1
InChIInChI=1S/2C25H33N5O/c2*1-18(2)29-9-11-30(12-10-29)24(31)17-28-15-19(3)13-21(16-28)22-7-6-20(14-26)25-23(22)5-4-8-27-25/h2*4-8,18-19,21H,9-13,15-17H2,1-3H3/t19-,21+;19-,21-/m11/s1
InChIKeyBXGWKTGOIVSJAS-KWWGRDQJSA-N
XLogP6.17
TPSA126.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.15
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[(3S,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(3S,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile (CID 157491028) is 5-[(3S,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(3S,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(3S,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile is CC(C)N1CCN(C(=O)CN2C[C@H](C)C[C@@H](c3ccc(C#N)c4ncccc34)C2)CC1.CC(C)N1CCN(C(=O)CN2C[C@H](C)C[C@H](c3ccc(C#N)c4ncccc34)C2)CC1.
What is the InChIKey of 5-[(3S,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile?
The InChIKey is BXGWKTGOIVSJAS-KWWGRDQJSA-N. The full InChI is InChI=1S/2C25H33N5O/c2*1-18(2)29-9-11-30(12-10-29)24(31)17-28-15-19(3)13-21(16-28)22-7-6-20(14-26)25-23(22)5-4-8-27-25/h2*4-8,18-19,21H,9-13,15-17H2,1-3H3/t19-,21+;19-,21-/m11/s1.
What are the key properties of 5-[(3S,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile?
5-[(3S,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile has a molecular weight of 839.15 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 157491028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).