4-[7-[(2S)-2,3-dihydroxypropoxy]-6-(prop-2-enoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide

C27H24N4O6 — CID 121280748

About 4-[7-[(2S)-2,3-dihydroxypropoxy]-6-(prop-2-enoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide

4-[7-[(2S)-2,3-dihydroxypropoxy]-6-(prop-2-enoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide (PubChem CID 121280748) has the molecular formula C27H24N4O6 and a molecular weight of 500.51 g/mol. Its IUPAC name is 4-[7-[(2S)-2,3-dihydroxypropoxy]-6-(prop-2-enoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[7-[(2S)-2,3-dihydroxypropoxy]-6-(prop-2-enoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
• PubChem CID: 121280748
• Molecular Formula: C27H24N4O6
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.17
• IUPAC Name: 4-[7-[(2S)-2,3-dihydroxypropoxy]-6-(prop-2-enoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
• SMILES: C=CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OC[C@@H](O)CO
• InChI: InChI=1S/C27H24N4O6/c1-2-26(34)30-22-13-20-21(14-24(22)36-16-18(33)15-32)28-12-10-23(20)37-19-8-6-17(7-9-19)27(35)31-25-5-3-4-11-29-25/h2-14,18,32-33H,1,15-16H2,(H,30,34)(H,29,31,35)/t18-/m0/s1
• InChIKey: PEJLFPLBMOVGCS-SFHVURJKSA-N
• XLogP: 3.53
• TPSA: 142.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(2S)-2,3-dihydroxypropoxy]-6-(prop-2-enoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[7-[(2S)-2,3-dihydroxypropoxy]-6-(prop-2-enoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide (CID 121280748) is 4-[7-[(2S)-2,3-dihydroxypropoxy]-6-(prop-2-enoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[7-[(2S)-2,3-dihydroxypropoxy]-6-(prop-2-enoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[7-[(2S)-2,3-dihydroxypropoxy]-6-(prop-2-enoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide is C=CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OC[C@@H](O)CO.

What is the InChIKey of 4-[7-[(2S)-2,3-dihydroxypropoxy]-6-(prop-2-enoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?

The InChIKey is PEJLFPLBMOVGCS-SFHVURJKSA-N. The full InChI is InChI=1S/C27H24N4O6/c1-2-26(34)30-22-13-20-21(14-24(22)36-16-18(33)15-32)28-12-10-23(20)37-19-8-6-17(7-9-19)27(35)31-25-5-3-4-11-29-25/h2-14,18,32-33H,1,15-16H2,(H,30,34)(H,29,31,35)/t18-/m0/s1.

What are the key properties of 4-[7-[(2S)-2,3-dihydroxypropoxy]-6-(prop-2-enoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?

4-[7-[(2S)-2,3-dihydroxypropoxy]-6-(prop-2-enoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide has a molecular weight of 500.51 g/mol, XLogP of 3.53, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[(2S)-2,3-dihydroxypropoxy]-6-(prop-2-enoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 121280748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).