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

C30H38N8O — CID 146320242

IUPAC5-[(3S,5R)-4-[[5-[4-[2-(dimethylamino)acetyl]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)CN(C)C)CC2)cn1
InChIInChI=1S/C30H38N8O/c1-22-18-37(28-10-7-24(16-31)30-27(28)6-5-11-32-30)19-23(2)38(22)20-25-8-9-26(17-33-25)35-12-14-36(15-13-35)29(39)21-34(3)4/h5-11,17,22-23H,12-15,18-21H2,1-4H3/t22-,23+
InChIKeyFLKVBKMZKORJAQ-ZRZAMGCNSA-N
MW526.69 g/mol
LogP2.81
Rot. Bonds6

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

5-[(3S,5R)-4-[[5-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile (PubChem CID 146320242) has the molecular formula C30H38N8O and a molecular weight of 526.69 g/mol. Its IUPAC name is 5-[(3S,5R)-4-[[5-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(3S,5R)-4-[[5-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile
PubChem CID146320242
Molecular FormulaC30H38N8O
Molecular Weight526.69 g/mol
Exact Mass526.32
IUPAC Name5-[(3S,5R)-4-[[5-[4-[2-(dimethylamino)acetyl]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)CN(C)C)CC2)cn1
InChIInChI=1S/C30H38N8O/c1-22-18-37(28-10-7-24(16-31)30-27(28)6-5-11-32-30)19-23(2)38(22)20-25-8-9-26(17-33-25)35-12-14-36(15-13-35)29(39)21-34(3)4/h5-11,17,22-23H,12-15,18-21H2,1-4H3/t22-,23+
InChIKeyFLKVBKMZKORJAQ-ZRZAMGCNSA-N
XLogP2.81
TPSA82.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[(3S,5R)-4-[[5-[4-[2-(dimethylamino)acetyl]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-(cyclopentanecarbonyl)piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile
CID 159185934
(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-[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
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-[(4R,7R,8aS)-7-amino-4-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 164578646
N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide
CID 129240626
5-[(4R,9aS)-8-[(6-chloro-2-methyl-3-pyridinyl)methyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 166009313
[1-[4-[(4R,11aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-9-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate
CID 175773703
5-[(2R,6R)-2-(4-aminopiperidine-1-carbonyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007391
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

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5R)-4-[[5-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile?
The IUPAC name of 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) is 5-[(3S,5R)-4-[[5-[4-[2-(dimethylamino)acetyl]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-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(3S,5R)-4-[[5-[4-[2-(dimethylamino)acetyl]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)CN(C)C)CC2)cn1.
What is the InChIKey of 5-[(3S,5R)-4-[[5-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile?
The InChIKey is FLKVBKMZKORJAQ-ZRZAMGCNSA-N. The full InChI is InChI=1S/C30H38N8O/c1-22-18-37(28-10-7-24(16-31)30-27(28)6-5-11-32-30)19-23(2)38(22)20-25-8-9-26(17-33-25)35-12-14-36(15-13-35)29(39)21-34(3)4/h5-11,17,22-23H,12-15,18-21H2,1-4H3/t22-,23+.
What are the key properties of 5-[(3S,5R)-4-[[5-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile?
5-[(3S,5R)-4-[[5-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile has a molecular weight of 526.69 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5R)-4-[[5-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 146320242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).