4-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxy-N-pyridin-4-ylbutanamide

C29H30N4O3 — CID 10390520

IUPAC4-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxy-N-pyridin-4-ylbutanamide
SMILESCCCC(=O)c1cnc2c(OCCCC(=O)Nc3ccncc3)cccc2c1Nc1ccccc1C
InChIInChI=1S/C29H30N4O3/c1-3-8-25(34)23-19-31-29-22(28(23)33-24-11-5-4-9-20(24)2)10-6-12-26(29)36-18-7-13-27(35)32-21-14-16-30-17-15-21/h4-6,9-12,14-17,19H,3,7-8,13,18H2,1-2H3,(H,31,33)(H,30,32,35)
InChIKeyVHJUXDQVLJTEFR-UHFFFAOYSA-N
MW482.58 g/mol
LogP6.46
Rot. Bonds11

About 4-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxy-N-pyridin-4-ylbutanamide

4-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxy-N-pyridin-4-ylbutanamide (PubChem CID 10390520) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 4-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxy-N-pyridin-4-ylbutanamide.

Molecular Properties

Compound Name4-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxy-N-pyridin-4-ylbutanamide
PubChem CID10390520
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name4-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxy-N-pyridin-4-ylbutanamide
SMILESCCCC(=O)c1cnc2c(OCCCC(=O)Nc3ccncc3)cccc2c1Nc1ccccc1C
InChIInChI=1S/C29H30N4O3/c1-3-8-25(34)23-19-31-29-22(28(23)33-24-11-5-4-9-20(24)2)10-6-12-26(29)36-18-7-13-27(35)32-21-14-16-30-17-15-21/h4-6,9-12,14-17,19H,3,7-8,13,18H2,1-2H3,(H,31,33)(H,30,32,35)
InChIKeyVHJUXDQVLJTEFR-UHFFFAOYSA-N
XLogP6.46
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.46
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 4-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxy-N-pyridin-4-ylbutanamide?
The IUPAC name of 4-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxy-N-pyridin-4-ylbutanamide (CID 10390520) is 4-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxy-N-pyridin-4-ylbutanamide.
What is the SMILES notation for 4-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxy-N-pyridin-4-ylbutanamide?
The canonical SMILES for 4-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxy-N-pyridin-4-ylbutanamide is CCCC(=O)c1cnc2c(OCCCC(=O)Nc3ccncc3)cccc2c1Nc1ccccc1C.
What is the InChIKey of 4-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxy-N-pyridin-4-ylbutanamide?
The InChIKey is VHJUXDQVLJTEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-3-8-25(34)23-19-31-29-22(28(23)33-24-11-5-4-9-20(24)2)10-6-12-26(29)36-18-7-13-27(35)32-21-14-16-30-17-15-21/h4-6,9-12,14-17,19H,3,7-8,13,18H2,1-2H3,(H,31,33)(H,30,32,35).
What are the key properties of 4-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxy-N-pyridin-4-ylbutanamide?
4-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxy-N-pyridin-4-ylbutanamide has a molecular weight of 482.58 g/mol, XLogP of 6.46, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxy-N-pyridin-4-ylbutanamide is sourced from PubChem (CID 10390520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).