5-[(3R,5R)-5-methyl-1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile

C24H30N4O — CID 134229173

IUPAC5-[(3R,5R)-5-methyl-1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CC2CCN(C)CC2)C1
InChIInChI=1S/C24H30N4O/c1-17-12-20(21-6-5-19(14-25)24-22(21)4-3-9-26-24)16-28(15-17)23(29)13-18-7-10-27(2)11-8-18/h3-6,9,17-18,20H,7-8,10-13,15-16H2,1-2H3/t17-,20+/m1/s1
InChIKeyOKNNTJHVOZXDSK-XLIONFOSSA-N
MW390.53 g/mol
LogP3.79
Rot. Bonds3

About 5-[(3R,5R)-5-methyl-1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile

5-[(3R,5R)-5-methyl-1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile (PubChem CID 134229173) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is 5-[(3R,5R)-5-methyl-1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(3R,5R)-5-methyl-1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile
PubChem CID134229173
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name5-[(3R,5R)-5-methyl-1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CC2CCN(C)CC2)C1
InChIInChI=1S/C24H30N4O/c1-17-12-20(21-6-5-19(14-25)24-22(21)4-3-9-26-24)16-28(15-17)23(29)13-18-7-10-27(2)11-8-18/h3-6,9,17-18,20H,7-8,10-13,15-16H2,1-2H3/t17-,20+/m1/s1
InChIKeyOKNNTJHVOZXDSK-XLIONFOSSA-N
XLogP3.79
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5R)-5-methyl-1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(3R,5R)-5-methyl-1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile (CID 134229173) is 5-[(3R,5R)-5-methyl-1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(3R,5R)-5-methyl-1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(3R,5R)-5-methyl-1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile is C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CC2CCN(C)CC2)C1.
What is the InChIKey of 5-[(3R,5R)-5-methyl-1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile?
The InChIKey is OKNNTJHVOZXDSK-XLIONFOSSA-N. The full InChI is InChI=1S/C24H30N4O/c1-17-12-20(21-6-5-19(14-25)24-22(21)4-3-9-26-24)16-28(15-17)23(29)13-18-7-10-27(2)11-8-18/h3-6,9,17-18,20H,7-8,10-13,15-16H2,1-2H3/t17-,20+/m1/s1.
What are the key properties of 5-[(3R,5R)-5-methyl-1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile?
5-[(3R,5R)-5-methyl-1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile has a molecular weight of 390.53 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5R)-5-methyl-1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 134229173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).