5-[(3S,5R)-3,5-dimethyl-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]quinolin-8-amine

C25H33N7 — CID 146320258

IUPAC5-[(3S,5R)-3,5-dimethyl-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]quinolin-8-amine
SMILESC[C@@H]1CN(c2ccc(N)c3ncccc23)C[C@H](C)N1Cc1ccc(N2CCNCC2)cn1
InChIInChI=1S/C25H33N7/c1-18-15-31(24-8-7-23(26)25-22(24)4-3-9-28-25)16-19(2)32(18)17-20-5-6-21(14-29-20)30-12-10-27-11-13-30/h3-9,14,18-19,27H,10-13,15-17,26H2,1-2H3/t18-,19+
InChIKeyOUUUABIPIBFESA-KDURUIRLSA-N
MW431.59 g/mol
LogP2.72
Rot. Bonds4

About 5-[(3S,5R)-3,5-dimethyl-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]quinolin-8-amine

5-[(3S,5R)-3,5-dimethyl-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]quinolin-8-amine (PubChem CID 146320258) has the molecular formula C25H33N7 and a molecular weight of 431.59 g/mol. Its IUPAC name is 5-[(3S,5R)-3,5-dimethyl-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]quinolin-8-amine.

Molecular Properties

Compound Name5-[(3S,5R)-3,5-dimethyl-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]quinolin-8-amine
PubChem CID146320258
Molecular FormulaC25H33N7
Molecular Weight431.59 g/mol
Exact Mass431.28
IUPAC Name5-[(3S,5R)-3,5-dimethyl-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]quinolin-8-amine
SMILESC[C@@H]1CN(c2ccc(N)c3ncccc23)C[C@H](C)N1Cc1ccc(N2CCNCC2)cn1
InChIInChI=1S/C25H33N7/c1-18-15-31(24-8-7-23(26)25-22(24)4-3-9-28-25)16-19(2)32(18)17-20-5-6-21(14-29-20)30-12-10-27-11-13-30/h3-9,14,18-19,27H,10-13,15-17,26H2,1-2H3/t18-,19+
InChIKeyOUUUABIPIBFESA-KDURUIRLSA-N
XLogP2.72
TPSA73.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[3,5-dimethyl-4-[(4-piperazin-1-ylphenyl)methyl]piperazin-1-yl]quinoline-8-carbonitrile
CID 146320244
5-[(3S,5R)-4-[[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-pyridinyl]methyl]-3,5-dimethylpiperazin-1-yl]quinoline-8-carbonitrile
CID 159185934
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
1-(8-aminoquinolin-5-yl)piperidin-4-ol
CID 43382826
5-[4-(dimethylamino)piperidin-1-yl]quinolin-8-amine
CID 43585725
5-[4-methyl-8-[2-(4-piperazin-1-ylphenyl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155206000
5-[(4R,9aS)-4-methyl-8-[2-(4-piperazin-1-ylphenyl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155191958
5-[4-methyl-8-(2-piperazin-1-yl-4-pyridinyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155205766
5-[(4R,9aS)-4-methyl-8-(2-piperazin-1-yl-4-pyridinyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155205768
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
8-(2,6-dimethylmorpholin-4-yl)quinolin-5-amine
CID 43450053
5-(3-methoxypiperidin-1-yl)quinolin-8-amine
CID 102955780

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5R)-3,5-dimethyl-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]quinolin-8-amine?
The IUPAC name of 5-[(3S,5R)-3,5-dimethyl-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]quinolin-8-amine (CID 146320258) is 5-[(3S,5R)-3,5-dimethyl-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]quinolin-8-amine.
What is the SMILES notation for 5-[(3S,5R)-3,5-dimethyl-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]quinolin-8-amine?
The canonical SMILES for 5-[(3S,5R)-3,5-dimethyl-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]quinolin-8-amine is C[C@@H]1CN(c2ccc(N)c3ncccc23)C[C@H](C)N1Cc1ccc(N2CCNCC2)cn1.
What is the InChIKey of 5-[(3S,5R)-3,5-dimethyl-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]quinolin-8-amine?
The InChIKey is OUUUABIPIBFESA-KDURUIRLSA-N. The full InChI is InChI=1S/C25H33N7/c1-18-15-31(24-8-7-23(26)25-22(24)4-3-9-28-25)16-19(2)32(18)17-20-5-6-21(14-29-20)30-12-10-27-11-13-30/h3-9,14,18-19,27H,10-13,15-17,26H2,1-2H3/t18-,19+.
What are the key properties of 5-[(3S,5R)-3,5-dimethyl-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]quinolin-8-amine?
5-[(3S,5R)-3,5-dimethyl-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]quinolin-8-amine has a molecular weight of 431.59 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5R)-3,5-dimethyl-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]quinolin-8-amine is sourced from PubChem (CID 146320258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).