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

C26H34N4O — CID 134229159

IUPAC5-[(3R,5R)-5-methyl-1-[2-(1-propan-2-ylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile
SMILESCC(C)N1CCC(CC(=O)N2C[C@H](C)C[C@H](c3ccc(C#N)c4ncccc34)C2)CC1
InChIInChI=1S/C26H34N4O/c1-18(2)29-11-8-20(9-12-29)14-25(31)30-16-19(3)13-22(17-30)23-7-6-21(15-27)26-24(23)5-4-10-28-26/h4-7,10,18-20,22H,8-9,11-14,16-17H2,1-3H3/t19-,22+/m1/s1
InChIKeyYWCBCKQLCFYSTM-KNQAVFIVSA-N
MW418.59 g/mol
LogP4.57
Rot. Bonds4

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

5-[(3R,5R)-5-methyl-1-[2-(1-propan-2-ylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile (PubChem CID 134229159) has the molecular formula C26H34N4O and a molecular weight of 418.59 g/mol. Its IUPAC name is 5-[(3R,5R)-5-methyl-1-[2-(1-propan-2-ylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(3R,5R)-5-methyl-1-[2-(1-propan-2-ylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile
PubChem CID134229159
Molecular FormulaC26H34N4O
Molecular Weight418.59 g/mol
Exact Mass418.27
IUPAC Name5-[(3R,5R)-5-methyl-1-[2-(1-propan-2-ylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile
SMILESCC(C)N1CCC(CC(=O)N2C[C@H](C)C[C@H](c3ccc(C#N)c4ncccc34)C2)CC1
InChIInChI=1S/C26H34N4O/c1-18(2)29-11-8-20(9-12-29)14-25(31)30-16-19(3)13-22(17-30)23-7-6-21(15-27)26-24(23)5-4-10-28-26/h4-7,10,18-20,22H,8-9,11-14,16-17H2,1-3H3/t19-,22+/m1/s1
InChIKeyYWCBCKQLCFYSTM-KNQAVFIVSA-N
XLogP4.57
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 54.57
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-propan-2-ylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(3R,5R)-5-methyl-1-[2-(1-propan-2-ylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile (CID 134229159) is 5-[(3R,5R)-5-methyl-1-[2-(1-propan-2-ylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(3R,5R)-5-methyl-1-[2-(1-propan-2-ylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(3R,5R)-5-methyl-1-[2-(1-propan-2-ylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile is CC(C)N1CCC(CC(=O)N2C[C@H](C)C[C@H](c3ccc(C#N)c4ncccc34)C2)CC1.
What is the InChIKey of 5-[(3R,5R)-5-methyl-1-[2-(1-propan-2-ylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile?
The InChIKey is YWCBCKQLCFYSTM-KNQAVFIVSA-N. The full InChI is InChI=1S/C26H34N4O/c1-18(2)29-11-8-20(9-12-29)14-25(31)30-16-19(3)13-22(17-30)23-7-6-21(15-27)26-24(23)5-4-10-28-26/h4-7,10,18-20,22H,8-9,11-14,16-17H2,1-3H3/t19-,22+/m1/s1.
What are the key properties of 5-[(3R,5R)-5-methyl-1-[2-(1-propan-2-ylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile?
5-[(3R,5R)-5-methyl-1-[2-(1-propan-2-ylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile has a molecular weight of 418.59 g/mol, XLogP of 4.57, 4 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-propan-2-ylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 134229159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).