2-[2-[2-[3-methyl-4-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]pyrazol-1-yl]ethoxy]ethoxy]ethanamine

C26H37N5O2 — CID 155529825

IUPAC2-[2-[2-[3-methyl-4-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]pyrazol-1-yl]ethoxy]ethoxy]ethanamine
SMILESCc1nn(CCOCCOCCN)cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIInChI=1S/C26H37N5O2/c1-20-4-3-11-30(20)12-9-22-5-7-25-23(18-22)6-8-26(28-25)24-19-31(29-21(24)2)13-15-33-17-16-32-14-10-27/h5-8,18-20H,3-4,9-17,27H2,1-2H3/t20-/m1/s1
InChIKeyNJNBEEGJKOFJCB-HXUWFJFHSA-N
MW451.62 g/mol
LogP3.43
Rot. Bonds12

About 2-[2-[2-[3-methyl-4-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]pyrazol-1-yl]ethoxy]ethoxy]ethanamine

2-[2-[2-[3-methyl-4-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]pyrazol-1-yl]ethoxy]ethoxy]ethanamine (PubChem CID 155529825) has the molecular formula C26H37N5O2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 2-[2-[2-[3-methyl-4-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]pyrazol-1-yl]ethoxy]ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[2-[3-methyl-4-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]pyrazol-1-yl]ethoxy]ethoxy]ethanamine
PubChem CID155529825
Molecular FormulaC26H37N5O2
Molecular Weight451.62 g/mol
Exact Mass451.29
IUPAC Name2-[2-[2-[3-methyl-4-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]pyrazol-1-yl]ethoxy]ethoxy]ethanamine
SMILESCc1nn(CCOCCOCCN)cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIInChI=1S/C26H37N5O2/c1-20-4-3-11-30(20)12-9-22-5-7-25-23(18-22)6-8-26(28-25)24-19-31(29-21(24)2)13-15-33-17-16-32-14-10-27/h5-8,18-20H,3-4,9-17,27H2,1-2H3/t20-/m1/s1
InChIKeyNJNBEEGJKOFJCB-HXUWFJFHSA-N
XLogP3.43
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-methyl-4-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]pyrazol-1-yl]ethoxy]ethoxy]ethanamine?
The IUPAC name of 2-[2-[2-[3-methyl-4-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]pyrazol-1-yl]ethoxy]ethoxy]ethanamine (CID 155529825) is 2-[2-[2-[3-methyl-4-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]pyrazol-1-yl]ethoxy]ethoxy]ethanamine.
What is the SMILES notation for 2-[2-[2-[3-methyl-4-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]pyrazol-1-yl]ethoxy]ethoxy]ethanamine?
The canonical SMILES for 2-[2-[2-[3-methyl-4-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]pyrazol-1-yl]ethoxy]ethoxy]ethanamine is Cc1nn(CCOCCOCCN)cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1.
What is the InChIKey of 2-[2-[2-[3-methyl-4-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]pyrazol-1-yl]ethoxy]ethoxy]ethanamine?
The InChIKey is NJNBEEGJKOFJCB-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H37N5O2/c1-20-4-3-11-30(20)12-9-22-5-7-25-23(18-22)6-8-26(28-25)24-19-31(29-21(24)2)13-15-33-17-16-32-14-10-27/h5-8,18-20H,3-4,9-17,27H2,1-2H3/t20-/m1/s1.
What are the key properties of 2-[2-[2-[3-methyl-4-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]pyrazol-1-yl]ethoxy]ethoxy]ethanamine?
2-[2-[2-[3-methyl-4-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]pyrazol-1-yl]ethoxy]ethoxy]ethanamine has a molecular weight of 451.62 g/mol, XLogP of 3.43, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-methyl-4-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]pyrazol-1-yl]ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 155529825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).