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

C30H27N5O5 — CID 121280762

IUPAC4-[7-methoxy-6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
SMILESCOc1cc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2cc1NC(=O)C#CCN1CCOCC1
InChIInChI=1S/C30H27N5O5/c1-38-27-20-24-23(19-25(27)33-29(36)6-4-14-35-15-17-39-18-16-35)26(11-13-31-24)40-22-9-7-21(8-10-22)30(37)34-28-5-2-3-12-32-28/h2-3,5,7-13,19-20H,14-18H2,1H3,(H,33,36)(H,32,34,37)
InChIKeyVBABZDLFBGSOJV-UHFFFAOYSA-N
MW537.58 g/mol
LogP3.96
Rot. Bonds7

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

4-[7-methoxy-6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide (PubChem CID 121280762) has the molecular formula C30H27N5O5 and a molecular weight of 537.58 g/mol. Its IUPAC name is 4-[7-methoxy-6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[7-methoxy-6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
PubChem CID121280762
Molecular FormulaC30H27N5O5
Molecular Weight537.58 g/mol
Exact Mass537.20
IUPAC Name4-[7-methoxy-6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
SMILESCOc1cc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2cc1NC(=O)C#CCN1CCOCC1
InChIInChI=1S/C30H27N5O5/c1-38-27-20-24-23(19-25(27)33-29(36)6-4-14-35-15-17-39-18-16-35)26(11-13-31-24)40-22-9-7-21(8-10-22)30(37)34-28-5-2-3-12-32-28/h2-3,5,7-13,19-20H,14-18H2,1H3,(H,33,36)(H,32,34,37)
InChIKeyVBABZDLFBGSOJV-UHFFFAOYSA-N
XLogP3.96
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.58
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[7-methoxy-6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide (CID 121280762) is 4-[7-methoxy-6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[7-methoxy-6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[7-methoxy-6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide is COc1cc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2cc1NC(=O)C#CCN1CCOCC1.
What is the InChIKey of 4-[7-methoxy-6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The InChIKey is VBABZDLFBGSOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O5/c1-38-27-20-24-23(19-25(27)33-29(36)6-4-14-35-15-17-39-18-16-35)26(11-13-31-24)40-22-9-7-21(8-10-22)30(37)34-28-5-2-3-12-32-28/h2-3,5,7-13,19-20H,14-18H2,1H3,(H,33,36)(H,32,34,37).
What are the key properties of 4-[7-methoxy-6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
4-[7-methoxy-6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide has a molecular weight of 537.58 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-methoxy-6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 121280762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).