ethyl (4R)-6-amino-4-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate

C23H22ClN3O5 — CID 1174919

About ethyl (4R)-6-amino-4-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate

ethyl (4R)-6-amino-4-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate (PubChem CID 1174919) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is ethyl (4R)-6-amino-4-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-6-amino-4-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
• PubChem CID: 1174919
• Molecular Formula: C23H22ClN3O5
• Molecular Weight: 455.90 g/mol
• Exact Mass: 455.12
• IUPAC Name: ethyl (4R)-6-amino-4-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cc3cc4c(cc3nc2Cl)OCCO4)C(C#N)=C(N)O1
• InChI: InChI=1S/C23H22ClN3O5/c1-3-5-16-20(23(28)29-4-2)19(14(11-25)22(26)32-16)13-8-12-9-17-18(31-7-6-30-17)10-15(12)27-21(13)24/h8-10,19H,3-7,26H2,1-2H3/t19-/m1/s1
• InChIKey: YICVKHIMXXRLRX-LJQANCHMSA-N
• XLogP: 4.08
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.90
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-amino-4-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate?

The IUPAC name of ethyl (4R)-6-amino-4-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate (CID 1174919) is ethyl (4R)-6-amino-4-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate.

What is the SMILES notation for ethyl (4R)-6-amino-4-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate?

The canonical SMILES for ethyl (4R)-6-amino-4-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc3cc4c(cc3nc2Cl)OCCO4)C(C#N)=C(N)O1.

What is the InChIKey of ethyl (4R)-6-amino-4-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate?

The InChIKey is YICVKHIMXXRLRX-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-3-5-16-20(23(28)29-4-2)19(14(11-25)22(26)32-16)13-8-12-9-17-18(31-7-6-30-17)10-15(12)27-21(13)24/h8-10,19H,3-7,26H2,1-2H3/t19-/m1/s1.

What are the key properties of ethyl (4R)-6-amino-4-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate?

ethyl (4R)-6-amino-4-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate has a molecular weight of 455.90 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-6-amino-4-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 1174919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).