1-[4-(2,6-dimethylanilino)-8-[3-(pyridin-2-ylamino)propoxy]quinolin-3-yl]butan-1-one

C29H32N4O2 — CID 11754397

IUPAC1-[4-(2,6-dimethylanilino)-8-[3-(pyridin-2-ylamino)propoxy]quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OCCCNc3ccccn3)cccc2c1Nc1c(C)cccc1C
InChIInChI=1S/C29H32N4O2/c1-4-10-24(34)23-19-32-29-22(28(23)33-27-20(2)11-7-12-21(27)3)13-8-14-25(29)35-18-9-17-31-26-15-5-6-16-30-26/h5-8,11-16,19H,4,9-10,17-18H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyRDINTACSVFHUDH-UHFFFAOYSA-N
MW468.60 g/mol
LogP6.85
Rot. Bonds11

About 1-[4-(2,6-dimethylanilino)-8-[3-(pyridin-2-ylamino)propoxy]quinolin-3-yl]butan-1-one

1-[4-(2,6-dimethylanilino)-8-[3-(pyridin-2-ylamino)propoxy]quinolin-3-yl]butan-1-one (PubChem CID 11754397) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 1-[4-(2,6-dimethylanilino)-8-[3-(pyridin-2-ylamino)propoxy]quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(2,6-dimethylanilino)-8-[3-(pyridin-2-ylamino)propoxy]quinolin-3-yl]butan-1-one
PubChem CID11754397
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name1-[4-(2,6-dimethylanilino)-8-[3-(pyridin-2-ylamino)propoxy]quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OCCCNc3ccccn3)cccc2c1Nc1c(C)cccc1C
InChIInChI=1S/C29H32N4O2/c1-4-10-24(34)23-19-32-29-22(28(23)33-27-20(2)11-7-12-21(27)3)13-8-14-25(29)35-18-9-17-31-26-15-5-6-16-30-26/h5-8,11-16,19H,4,9-10,17-18H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyRDINTACSVFHUDH-UHFFFAOYSA-N
XLogP6.85
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 56.85
H-Bond Donors ≤ 52
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-[4-(2,6-dimethylanilino)-8-[3-(pyridin-2-ylamino)propoxy]quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[4-(2,6-dimethylanilino)-8-[3-(pyridin-2-ylamino)propoxy]quinolin-3-yl]butan-1-one (CID 11754397) is 1-[4-(2,6-dimethylanilino)-8-[3-(pyridin-2-ylamino)propoxy]quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[4-(2,6-dimethylanilino)-8-[3-(pyridin-2-ylamino)propoxy]quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[4-(2,6-dimethylanilino)-8-[3-(pyridin-2-ylamino)propoxy]quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(OCCCNc3ccccn3)cccc2c1Nc1c(C)cccc1C.
What is the InChIKey of 1-[4-(2,6-dimethylanilino)-8-[3-(pyridin-2-ylamino)propoxy]quinolin-3-yl]butan-1-one?
The InChIKey is RDINTACSVFHUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-4-10-24(34)23-19-32-29-22(28(23)33-27-20(2)11-7-12-21(27)3)13-8-14-25(29)35-18-9-17-31-26-15-5-6-16-30-26/h5-8,11-16,19H,4,9-10,17-18H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 1-[4-(2,6-dimethylanilino)-8-[3-(pyridin-2-ylamino)propoxy]quinolin-3-yl]butan-1-one?
1-[4-(2,6-dimethylanilino)-8-[3-(pyridin-2-ylamino)propoxy]quinolin-3-yl]butan-1-one has a molecular weight of 468.60 g/mol, XLogP of 6.85, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethylanilino)-8-[3-(pyridin-2-ylamino)propoxy]quinolin-3-yl]butan-1-one is sourced from PubChem (CID 11754397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).