7-[3-(diethylamino)propoxy]-4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxyquinoline-3-carboxamide

C27H36N4O4 — CID 22170238

IUPAC7-[3-(diethylamino)propoxy]-4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxyquinoline-3-carboxamide
SMILESCCc1c(CO)cccc1Nc1c(C(N)=O)cnc2cc(OCCCN(CC)CC)c(OC)cc12
InChIInChI=1S/C27H36N4O4/c1-5-19-18(17-32)10-8-11-22(19)30-26-20-14-24(34-4)25(35-13-9-12-31(6-2)7-3)15-23(20)29-16-21(26)27(28)33/h8,10-11,14-16,32H,5-7,9,12-13,17H2,1-4H3,(H2,28,33)(H,29,30)
InChIKeyOXQJXSDJADIIBP-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.25
Rot. Bonds13

About 7-[3-(diethylamino)propoxy]-4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxyquinoline-3-carboxamide

7-[3-(diethylamino)propoxy]-4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxyquinoline-3-carboxamide (PubChem CID 22170238) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 7-[3-(diethylamino)propoxy]-4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxyquinoline-3-carboxamide.

Molecular Properties

Compound Name7-[3-(diethylamino)propoxy]-4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxyquinoline-3-carboxamide
PubChem CID22170238
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name7-[3-(diethylamino)propoxy]-4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxyquinoline-3-carboxamide
SMILESCCc1c(CO)cccc1Nc1c(C(N)=O)cnc2cc(OCCCN(CC)CC)c(OC)cc12
InChIInChI=1S/C27H36N4O4/c1-5-19-18(17-32)10-8-11-22(19)30-26-20-14-24(34-4)25(35-13-9-12-31(6-2)7-3)15-23(20)29-16-21(26)27(28)33/h8,10-11,14-16,32H,5-7,9,12-13,17H2,1-4H3,(H2,28,33)(H,29,30)
InChIKeyOXQJXSDJADIIBP-UHFFFAOYSA-N
XLogP4.25
TPSA109.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.25
H-Bond Donors ≤ 53
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 7-[3-(diethylamino)propoxy]-4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxyquinoline-3-carboxamide?
The IUPAC name of 7-[3-(diethylamino)propoxy]-4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxyquinoline-3-carboxamide (CID 22170238) is 7-[3-(diethylamino)propoxy]-4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxyquinoline-3-carboxamide.
What is the SMILES notation for 7-[3-(diethylamino)propoxy]-4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxyquinoline-3-carboxamide?
The canonical SMILES for 7-[3-(diethylamino)propoxy]-4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxyquinoline-3-carboxamide is CCc1c(CO)cccc1Nc1c(C(N)=O)cnc2cc(OCCCN(CC)CC)c(OC)cc12.
What is the InChIKey of 7-[3-(diethylamino)propoxy]-4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxyquinoline-3-carboxamide?
The InChIKey is OXQJXSDJADIIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-5-19-18(17-32)10-8-11-22(19)30-26-20-14-24(34-4)25(35-13-9-12-31(6-2)7-3)15-23(20)29-16-21(26)27(28)33/h8,10-11,14-16,32H,5-7,9,12-13,17H2,1-4H3,(H2,28,33)(H,29,30).
What are the key properties of 7-[3-(diethylamino)propoxy]-4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxyquinoline-3-carboxamide?
7-[3-(diethylamino)propoxy]-4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxyquinoline-3-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 4.25, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(diethylamino)propoxy]-4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxyquinoline-3-carboxamide is sourced from PubChem (CID 22170238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).