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

C23H29N5O — CID 134229210

IUPAC5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CN2CCN(C)CC2)C1
InChIInChI=1S/C23H29N5O/c1-17-12-19(20-6-5-18(13-24)23-21(20)4-3-7-25-23)15-28(14-17)22(29)16-27-10-8-26(2)9-11-27/h3-7,17,19H,8-12,14-16H2,1-2H3/t17-,19+/m1/s1
InChIKeyGXPHGRGREUNSQX-MJGOQNOKSA-N
MW391.52 g/mol
LogP2.31
Rot. Bonds3

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

5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile (PubChem CID 134229210) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile
PubChem CID134229210
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CN2CCN(C)CC2)C1
InChIInChI=1S/C23H29N5O/c1-17-12-19(20-6-5-18(13-24)23-21(20)4-3-7-25-23)15-28(14-17)22(29)16-27-10-8-26(2)9-11-27/h3-7,17,19H,8-12,14-16H2,1-2H3/t17-,19+/m1/s1
InChIKeyGXPHGRGREUNSQX-MJGOQNOKSA-N
XLogP2.31
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile (CID 134229210) is 5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile is C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CN2CCN(C)CC2)C1.
What is the InChIKey of 5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile?
The InChIKey is GXPHGRGREUNSQX-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H29N5O/c1-17-12-19(20-6-5-18(13-24)23-21(20)4-3-7-25-23)15-28(14-17)22(29)16-27-10-8-26(2)9-11-27/h3-7,17,19H,8-12,14-16H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of 5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile?
5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile has a molecular weight of 391.52 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 134229210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).