1-[4-(2-methylanilino)-8-(3-morpholin-4-ylpropylamino)quinolin-3-yl]butan-1-one

C27H34N4O2 — CID 10456244

IUPAC1-[4-(2-methylanilino)-8-(3-morpholin-4-ylpropylamino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(NCCCN3CCOCC3)cccc2c1Nc1ccccc1C
InChIInChI=1S/C27H34N4O2/c1-3-8-25(32)22-19-29-27-21(26(22)30-23-11-5-4-9-20(23)2)10-6-12-24(27)28-13-7-14-31-15-17-33-18-16-31/h4-6,9-12,19,28H,3,7-8,13-18H2,1-2H3,(H,29,30)
InChIKeyJETFZCYLRZHOTC-UHFFFAOYSA-N
MW446.60 g/mol
LogP5.40
Rot. Bonds10

About 1-[4-(2-methylanilino)-8-(3-morpholin-4-ylpropylamino)quinolin-3-yl]butan-1-one

1-[4-(2-methylanilino)-8-(3-morpholin-4-ylpropylamino)quinolin-3-yl]butan-1-one (PubChem CID 10456244) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-[4-(2-methylanilino)-8-(3-morpholin-4-ylpropylamino)quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(2-methylanilino)-8-(3-morpholin-4-ylpropylamino)quinolin-3-yl]butan-1-one
PubChem CID10456244
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name1-[4-(2-methylanilino)-8-(3-morpholin-4-ylpropylamino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(NCCCN3CCOCC3)cccc2c1Nc1ccccc1C
InChIInChI=1S/C27H34N4O2/c1-3-8-25(32)22-19-29-27-21(26(22)30-23-11-5-4-9-20(23)2)10-6-12-24(27)28-13-7-14-31-15-17-33-18-16-31/h4-6,9-12,19,28H,3,7-8,13-18H2,1-2H3,(H,29,30)
InChIKeyJETFZCYLRZHOTC-UHFFFAOYSA-N
XLogP5.40
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.40
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-methylanilino)-8-(3-morpholin-4-ylpropylamino)quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[4-(2-methylanilino)-8-(3-morpholin-4-ylpropylamino)quinolin-3-yl]butan-1-one (CID 10456244) is 1-[4-(2-methylanilino)-8-(3-morpholin-4-ylpropylamino)quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[4-(2-methylanilino)-8-(3-morpholin-4-ylpropylamino)quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[4-(2-methylanilino)-8-(3-morpholin-4-ylpropylamino)quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(NCCCN3CCOCC3)cccc2c1Nc1ccccc1C.
What is the InChIKey of 1-[4-(2-methylanilino)-8-(3-morpholin-4-ylpropylamino)quinolin-3-yl]butan-1-one?
The InChIKey is JETFZCYLRZHOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-3-8-25(32)22-19-29-27-21(26(22)30-23-11-5-4-9-20(23)2)10-6-12-24(27)28-13-7-14-31-15-17-33-18-16-31/h4-6,9-12,19,28H,3,7-8,13-18H2,1-2H3,(H,29,30).
What are the key properties of 1-[4-(2-methylanilino)-8-(3-morpholin-4-ylpropylamino)quinolin-3-yl]butan-1-one?
1-[4-(2-methylanilino)-8-(3-morpholin-4-ylpropylamino)quinolin-3-yl]butan-1-one has a molecular weight of 446.60 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylanilino)-8-(3-morpholin-4-ylpropylamino)quinolin-3-yl]butan-1-one is sourced from PubChem (CID 10456244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).