1-ethyl-6-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]quinolin-2-one

C27H30N4O2 — CID 70656482

IUPAC1-ethyl-6-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]quinolin-2-one
SMILESCCn1c(=O)ccc2cc(OCCCNC(CCc3cccnc3)c3ccncc3)ccc21
InChIInChI=1S/C27H30N4O2/c1-2-31-26-10-8-24(19-23(26)7-11-27(31)32)33-18-4-15-30-25(22-12-16-28-17-13-22)9-6-21-5-3-14-29-20-21/h3,5,7-8,10-14,16-17,19-20,25,30H,2,4,6,9,15,18H2,1H3
InChIKeyYSQMCHUGIQYLFT-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.54
Rot. Bonds11

About 1-ethyl-6-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]quinolin-2-one

1-ethyl-6-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]quinolin-2-one (PubChem CID 70656482) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-ethyl-6-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]quinolin-2-one.

Molecular Properties

Compound Name1-ethyl-6-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]quinolin-2-one
PubChem CID70656482
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name1-ethyl-6-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]quinolin-2-one
SMILESCCn1c(=O)ccc2cc(OCCCNC(CCc3cccnc3)c3ccncc3)ccc21
InChIInChI=1S/C27H30N4O2/c1-2-31-26-10-8-24(19-23(26)7-11-27(31)32)33-18-4-15-30-25(22-12-16-28-17-13-22)9-6-21-5-3-14-29-20-21/h3,5,7-8,10-14,16-17,19-20,25,30H,2,4,6,9,15,18H2,1H3
InChIKeyYSQMCHUGIQYLFT-UHFFFAOYSA-N
XLogP4.54
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-ethyl-6-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]quinolin-2-one?
The IUPAC name of 1-ethyl-6-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]quinolin-2-one (CID 70656482) is 1-ethyl-6-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]quinolin-2-one.
What is the SMILES notation for 1-ethyl-6-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]quinolin-2-one?
The canonical SMILES for 1-ethyl-6-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]quinolin-2-one is CCn1c(=O)ccc2cc(OCCCNC(CCc3cccnc3)c3ccncc3)ccc21.
What is the InChIKey of 1-ethyl-6-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]quinolin-2-one?
The InChIKey is YSQMCHUGIQYLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-2-31-26-10-8-24(19-23(26)7-11-27(31)32)33-18-4-15-30-25(22-12-16-28-17-13-22)9-6-21-5-3-14-29-20-21/h3,5,7-8,10-14,16-17,19-20,25,30H,2,4,6,9,15,18H2,1H3.
What are the key properties of 1-ethyl-6-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]quinolin-2-one?
1-ethyl-6-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]quinolin-2-one has a molecular weight of 442.56 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]quinolin-2-one is sourced from PubChem (CID 70656482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).