5-[(3S,5R)-4-[[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile

C32H39N7O — CID 159185934

IUPAC5-[(3S,5R)-4-[[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](C)N1Cc1ccc(N2CCN(C(=O)C3CCCC3)CC2)cn1
InChIInChI=1S/C32H39N7O/c1-23-20-38(30-12-9-26(18-33)31-29(30)8-5-13-34-31)21-24(2)39(23)22-27-10-11-28(19-35-27)36-14-16-37(17-15-36)32(40)25-6-3-4-7-25/h5,8-13,19,23-25H,3-4,6-7,14-17,20-22H2,1-2H3/t23-,24+
InChIKeyKNMHDCKFOQZXNE-PSWAGMNNSA-N
MW537.71 g/mol
LogP4.44
Rot. Bonds5

About 5-[(3S,5R)-4-[[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile

5-[(3S,5R)-4-[[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile (PubChem CID 159185934) has the molecular formula C32H39N7O and a molecular weight of 537.71 g/mol. Its IUPAC name is 5-[(3S,5R)-4-[[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(3S,5R)-4-[[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile
PubChem CID159185934
Molecular FormulaC32H39N7O
Molecular Weight537.71 g/mol
Exact Mass537.32
IUPAC Name5-[(3S,5R)-4-[[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](C)N1Cc1ccc(N2CCN(C(=O)C3CCCC3)CC2)cn1
InChIInChI=1S/C32H39N7O/c1-23-20-38(30-12-9-26(18-33)31-29(30)8-5-13-34-31)21-24(2)39(23)22-27-10-11-28(19-35-27)36-14-16-37(17-15-36)32(40)25-6-3-4-7-25/h5,8-13,19,23-25H,3-4,6-7,14-17,20-22H2,1-2H3/t23-,24+
InChIKeyKNMHDCKFOQZXNE-PSWAGMNNSA-N
XLogP4.44
TPSA79.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.71
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(3S,5R)-4-[[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile with MolForge

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Related Compounds

5-[(3S,5R)-4-[[5-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile
CID 146320242
5-[3,5-dimethyl-4-[(4-piperazin-1-ylphenyl)methyl]piperazin-1-yl]quinoline-8-carbonitrile
CID 146320244
5-[(3S,5R)-3,5-dimethyl-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]quinolin-8-amine
CID 146320258
(4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid
CID 155192440
5-[8-[2-[5-(3-aminopyrrolidin-1-yl)-2-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155205964
5-[(2R,6R)-2-(4-aminopiperidine-1-carbonyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007391
5-(4-methyl-8-pyrrolidin-1-yl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl)quinoline-8-carbonitrile
CID 146271505
5-[(2R,6R)-2-methyl-6-(piperazine-1-carbonyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118006873
5-[(2R,6R)-2-[(3S)-3-aminopyrrolidine-1-carbonyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007214
5-[(2S,6R)-2-[(4-acetylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007242
5-[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006633
5-(3-formylpyrrolidin-1-yl)quinoline-8-carbonitrile
CID 146440660

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5R)-4-[[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(3S,5R)-4-[[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile (CID 159185934) is 5-[(3S,5R)-4-[[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(3S,5R)-4-[[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(3S,5R)-4-[[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](C)N1Cc1ccc(N2CCN(C(=O)C3CCCC3)CC2)cn1.
What is the InChIKey of 5-[(3S,5R)-4-[[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile?
The InChIKey is KNMHDCKFOQZXNE-PSWAGMNNSA-N. The full InChI is InChI=1S/C32H39N7O/c1-23-20-38(30-12-9-26(18-33)31-29(30)8-5-13-34-31)21-24(2)39(23)22-27-10-11-28(19-35-27)36-14-16-37(17-15-36)32(40)25-6-3-4-7-25/h5,8-13,19,23-25H,3-4,6-7,14-17,20-22H2,1-2H3/t23-,24+.
What are the key properties of 5-[(3S,5R)-4-[[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile?
5-[(3S,5R)-4-[[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile has a molecular weight of 537.71 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5R)-4-[[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 159185934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).