1-methyl-6-[2-[pyridin-4-ylmethyl-[(E)-3-pyridin-3-ylprop-2-enyl]amino]ethoxy]quinolin-2-one;trihydrochloride

C26H29Cl3N4O2 — CID 66960620

IUPAC1-methyl-6-[2-[pyridin-4-ylmethyl-[(E)-3-pyridin-3-ylprop-2-enyl]amino]ethoxy]quinolin-2-one;trihydrochloride
SMILESCl.Cl.Cl.Cn1c(=O)ccc2cc(OCCN(C/C=C/c3cccnc3)Cc3ccncc3)ccc21
InChIInChI=1S/C26H26N4O2.3ClH/c1-29-25-8-7-24(18-23(25)6-9-26(29)31)32-17-16-30(20-22-10-13-27-14-11-22)15-3-5-21-4-2-12-28-19-21;;;/h2-14,18-19H,15-17,20H2,1H3;3*1H/b5-3+;;;
InChIKeyDTVHAUSOJQMRRO-PTPDRMABSA-N
MW535.90 g/mol
LogP5.19
Rot. Bonds9

About 1-methyl-6-[2-[pyridin-4-ylmethyl-[(E)-3-pyridin-3-ylprop-2-enyl]amino]ethoxy]quinolin-2-one;trihydrochloride

1-methyl-6-[2-[pyridin-4-ylmethyl-[(E)-3-pyridin-3-ylprop-2-enyl]amino]ethoxy]quinolin-2-one;trihydrochloride (PubChem CID 66960620) has the molecular formula C26H29Cl3N4O2 and a molecular weight of 535.90 g/mol. Its IUPAC name is 1-methyl-6-[2-[pyridin-4-ylmethyl-[(E)-3-pyridin-3-ylprop-2-enyl]amino]ethoxy]quinolin-2-one;trihydrochloride.

Molecular Properties

Compound Name1-methyl-6-[2-[pyridin-4-ylmethyl-[(E)-3-pyridin-3-ylprop-2-enyl]amino]ethoxy]quinolin-2-one;trihydrochloride
PubChem CID66960620
Molecular FormulaC26H29Cl3N4O2
Molecular Weight535.90 g/mol
Exact Mass534.14
IUPAC Name1-methyl-6-[2-[pyridin-4-ylmethyl-[(E)-3-pyridin-3-ylprop-2-enyl]amino]ethoxy]quinolin-2-one;trihydrochloride
SMILESCl.Cl.Cl.Cn1c(=O)ccc2cc(OCCN(C/C=C/c3cccnc3)Cc3ccncc3)ccc21
InChIInChI=1S/C26H26N4O2.3ClH/c1-29-25-8-7-24(18-23(25)6-9-26(29)31)32-17-16-30(20-22-10-13-27-14-11-22)15-3-5-21-4-2-12-28-19-21;;;/h2-14,18-19H,15-17,20H2,1H3;3*1H/b5-3+;;;
InChIKeyDTVHAUSOJQMRRO-PTPDRMABSA-N
XLogP5.19
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.90
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[2-[pyridin-4-ylmethyl-[(E)-3-pyridin-3-ylprop-2-enyl]amino]ethoxy]quinolin-2-one;trihydrochloride?
The IUPAC name of 1-methyl-6-[2-[pyridin-4-ylmethyl-[(E)-3-pyridin-3-ylprop-2-enyl]amino]ethoxy]quinolin-2-one;trihydrochloride (CID 66960620) is 1-methyl-6-[2-[pyridin-4-ylmethyl-[(E)-3-pyridin-3-ylprop-2-enyl]amino]ethoxy]quinolin-2-one;trihydrochloride.
What is the SMILES notation for 1-methyl-6-[2-[pyridin-4-ylmethyl-[(E)-3-pyridin-3-ylprop-2-enyl]amino]ethoxy]quinolin-2-one;trihydrochloride?
The canonical SMILES for 1-methyl-6-[2-[pyridin-4-ylmethyl-[(E)-3-pyridin-3-ylprop-2-enyl]amino]ethoxy]quinolin-2-one;trihydrochloride is Cl.Cl.Cl.Cn1c(=O)ccc2cc(OCCN(C/C=C/c3cccnc3)Cc3ccncc3)ccc21.
What is the InChIKey of 1-methyl-6-[2-[pyridin-4-ylmethyl-[(E)-3-pyridin-3-ylprop-2-enyl]amino]ethoxy]quinolin-2-one;trihydrochloride?
The InChIKey is DTVHAUSOJQMRRO-PTPDRMABSA-N. The full InChI is InChI=1S/C26H26N4O2.3ClH/c1-29-25-8-7-24(18-23(25)6-9-26(29)31)32-17-16-30(20-22-10-13-27-14-11-22)15-3-5-21-4-2-12-28-19-21;;;/h2-14,18-19H,15-17,20H2,1H3;3*1H/b5-3+;;;.
What are the key properties of 1-methyl-6-[2-[pyridin-4-ylmethyl-[(E)-3-pyridin-3-ylprop-2-enyl]amino]ethoxy]quinolin-2-one;trihydrochloride?
1-methyl-6-[2-[pyridin-4-ylmethyl-[(E)-3-pyridin-3-ylprop-2-enyl]amino]ethoxy]quinolin-2-one;trihydrochloride has a molecular weight of 535.90 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[2-[pyridin-4-ylmethyl-[(E)-3-pyridin-3-ylprop-2-enyl]amino]ethoxy]quinolin-2-one;trihydrochloride is sourced from PubChem (CID 66960620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).