4-[6-[4-(4-ethylpiperazin-1-yl)but-2-ynoylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide

C31H30N6O3 — CID 145059677

IUPAC4-[6-[4-(4-ethylpiperazin-1-yl)but-2-ynoylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
SMILESCCN1CCN(CC#CC(=O)Nc2ccc3nccc(Oc4ccc(C(=O)Nc5ccccn5)cc4)c3c2)CC1
InChIInChI=1S/C31H30N6O3/c1-2-36-18-20-37(21-19-36)17-5-7-30(38)34-24-10-13-27-26(22-24)28(14-16-32-27)40-25-11-8-23(9-12-25)31(39)35-29-6-3-4-15-33-29/h3-4,6,8-16,22H,2,17-21H2,1H3,(H,34,38)(H,33,35,39)
InChIKeyXQTAXOFEPGOWGH-UHFFFAOYSA-N
MW534.62 g/mol
LogP4.25
Rot. Bonds7

About 4-[6-[4-(4-ethylpiperazin-1-yl)but-2-ynoylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide

4-[6-[4-(4-ethylpiperazin-1-yl)but-2-ynoylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide (PubChem CID 145059677) has the molecular formula C31H30N6O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is 4-[6-[4-(4-ethylpiperazin-1-yl)but-2-ynoylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[6-[4-(4-ethylpiperazin-1-yl)but-2-ynoylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
PubChem CID145059677
Molecular FormulaC31H30N6O3
Molecular Weight534.62 g/mol
Exact Mass534.24
IUPAC Name4-[6-[4-(4-ethylpiperazin-1-yl)but-2-ynoylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
SMILESCCN1CCN(CC#CC(=O)Nc2ccc3nccc(Oc4ccc(C(=O)Nc5ccccn5)cc4)c3c2)CC1
InChIInChI=1S/C31H30N6O3/c1-2-36-18-20-37(21-19-36)17-5-7-30(38)34-24-10-13-27-26(22-24)28(14-16-32-27)40-25-11-8-23(9-12-25)31(39)35-29-6-3-4-15-33-29/h3-4,6,8-16,22H,2,17-21H2,1H3,(H,34,38)(H,33,35,39)
InChIKeyXQTAXOFEPGOWGH-UHFFFAOYSA-N
XLogP4.25
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(4-ethylpiperazin-1-yl)but-2-ynoylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[6-[4-(4-ethylpiperazin-1-yl)but-2-ynoylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide (CID 145059677) is 4-[6-[4-(4-ethylpiperazin-1-yl)but-2-ynoylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[6-[4-(4-ethylpiperazin-1-yl)but-2-ynoylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[6-[4-(4-ethylpiperazin-1-yl)but-2-ynoylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide is CCN1CCN(CC#CC(=O)Nc2ccc3nccc(Oc4ccc(C(=O)Nc5ccccn5)cc4)c3c2)CC1.
What is the InChIKey of 4-[6-[4-(4-ethylpiperazin-1-yl)but-2-ynoylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The InChIKey is XQTAXOFEPGOWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O3/c1-2-36-18-20-37(21-19-36)17-5-7-30(38)34-24-10-13-27-26(22-24)28(14-16-32-27)40-25-11-8-23(9-12-25)31(39)35-29-6-3-4-15-33-29/h3-4,6,8-16,22H,2,17-21H2,1H3,(H,34,38)(H,33,35,39).
What are the key properties of 4-[6-[4-(4-ethylpiperazin-1-yl)but-2-ynoylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
4-[6-[4-(4-ethylpiperazin-1-yl)but-2-ynoylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide has a molecular weight of 534.62 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(4-ethylpiperazin-1-yl)but-2-ynoylamino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 145059677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).