4-[7-methoxy-6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide

C27H22N4O5 — CID 121280741

IUPAC4-[7-methoxy-6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
SMILESCOCC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OC
InChIInChI=1S/C27H22N4O5/c1-34-15-5-7-26(32)30-22-16-20-21(17-24(22)35-2)28-14-12-23(20)36-19-10-8-18(9-11-19)27(33)31-25-6-3-4-13-29-25/h3-4,6,8-14,16-17H,15H2,1-2H3,(H,30,32)(H,29,31,33)
InChIKeyLALIRRMNYUKDAI-UHFFFAOYSA-N
MW482.50 g/mol
LogP4.27
Rot. Bonds7

About 4-[7-methoxy-6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide

4-[7-methoxy-6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide (PubChem CID 121280741) has the molecular formula C27H22N4O5 and a molecular weight of 482.50 g/mol. Its IUPAC name is 4-[7-methoxy-6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[7-methoxy-6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
PubChem CID121280741
Molecular FormulaC27H22N4O5
Molecular Weight482.50 g/mol
Exact Mass482.16
IUPAC Name4-[7-methoxy-6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
SMILESCOCC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OC
InChIInChI=1S/C27H22N4O5/c1-34-15-5-7-26(32)30-22-16-20-21(17-24(22)35-2)28-14-12-23(20)36-19-10-8-18(9-11-19)27(33)31-25-6-3-4-13-29-25/h3-4,6,8-14,16-17H,15H2,1-2H3,(H,30,32)(H,29,31,33)
InChIKeyLALIRRMNYUKDAI-UHFFFAOYSA-N
XLogP4.27
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 54.27
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-[7-methoxy-6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[7-methoxy-6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide (CID 121280741) is 4-[7-methoxy-6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[7-methoxy-6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[7-methoxy-6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide is COCC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OC.
What is the InChIKey of 4-[7-methoxy-6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The InChIKey is LALIRRMNYUKDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O5/c1-34-15-5-7-26(32)30-22-16-20-21(17-24(22)35-2)28-14-12-23(20)36-19-10-8-18(9-11-19)27(33)31-25-6-3-4-13-29-25/h3-4,6,8-14,16-17H,15H2,1-2H3,(H,30,32)(H,29,31,33).
What are the key properties of 4-[7-methoxy-6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
4-[7-methoxy-6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide has a molecular weight of 482.50 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-methoxy-6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 121280741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).