2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinoline-4-carboxylate

C27H30N6O2 — CID 167366460

IUPAC2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinoline-4-carboxylate
SMILESCc1cccc(-c2[nH]ncc2-c2ccc3nccc(C(=O)OCCN4C[C@@H](C)N[C@@H](C)C4)c3c2)n1
InChIInChI=1S/C27H30N6O2/c1-17-5-4-6-25(31-17)26-23(14-29-32-26)20-7-8-24-22(13-20)21(9-10-28-24)27(34)35-12-11-33-15-18(2)30-19(3)16-33/h4-10,13-14,18-19,30H,11-12,15-16H2,1-3H3,(H,29,32)/t18-,19+
InChIKeyWGZMXUFFXNXCPR-KDURUIRLSA-N
MW470.58 g/mol
LogP3.83
Rot. Bonds6

About 2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinoline-4-carboxylate

2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinoline-4-carboxylate (PubChem CID 167366460) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinoline-4-carboxylate.

Molecular Properties

Compound Name2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinoline-4-carboxylate
PubChem CID167366460
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinoline-4-carboxylate
SMILESCc1cccc(-c2[nH]ncc2-c2ccc3nccc(C(=O)OCCN4C[C@@H](C)N[C@@H](C)C4)c3c2)n1
InChIInChI=1S/C27H30N6O2/c1-17-5-4-6-25(31-17)26-23(14-29-32-26)20-7-8-24-22(13-20)21(9-10-28-24)27(34)35-12-11-33-15-18(2)30-19(3)16-33/h4-10,13-14,18-19,30H,11-12,15-16H2,1-3H3,(H,29,32)/t18-,19+
InChIKeyWGZMXUFFXNXCPR-KDURUIRLSA-N
XLogP3.83
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinoline-4-carboxylate?
The IUPAC name of 2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinoline-4-carboxylate (CID 167366460) is 2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinoline-4-carboxylate.
What is the SMILES notation for 2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinoline-4-carboxylate?
The canonical SMILES for 2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinoline-4-carboxylate is Cc1cccc(-c2[nH]ncc2-c2ccc3nccc(C(=O)OCCN4C[C@@H](C)N[C@@H](C)C4)c3c2)n1.
What is the InChIKey of 2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinoline-4-carboxylate?
The InChIKey is WGZMXUFFXNXCPR-KDURUIRLSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-17-5-4-6-25(31-17)26-23(14-29-32-26)20-7-8-24-22(13-20)21(9-10-28-24)27(34)35-12-11-33-15-18(2)30-19(3)16-33/h4-10,13-14,18-19,30H,11-12,15-16H2,1-3H3,(H,29,32)/t18-,19+.
What are the key properties of 2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinoline-4-carboxylate?
2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinoline-4-carboxylate has a molecular weight of 470.58 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethyl 6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinoline-4-carboxylate is sourced from PubChem (CID 167366460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).