(2E,4E)-4-chloro-6-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxynona-2,4,7-trien-3-amine

C28H37ClN4O4 — CID 144685683

About (2E,4E)-4-chloro-6-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxynona-2,4,7-trien-3-amine

(2E,4E)-4-chloro-6-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxynona-2,4,7-trien-3-amine (PubChem CID 144685683) has the molecular formula C28H37ClN4O4 and a molecular weight of 529.08 g/mol. Its IUPAC name is (2E,4E)-4-chloro-6-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxynona-2,4,7-trien-3-amine.

Molecular Properties

• Compound Name: (2E,4E)-4-chloro-6-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxynona-2,4,7-trien-3-amine
• PubChem CID: 144685683
• Molecular Formula: C28H37ClN4O4
• Molecular Weight: 529.08 g/mol
• Exact Mass: 528.25
• IUPAC Name: (2E,4E)-4-chloro-6-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxynona-2,4,7-trien-3-amine
• SMILES: CC=CC(/C=C(Cl)\C(N)=C/C)Oc1ncnc2cc(OCCCN3CCC4(CC3)COC4)c(OC)cc12
• InChI: InChI=1S/C28H37ClN4O4/c1-4-7-20(14-22(29)23(30)5-2)37-27-21-15-25(34-3)26(16-24(21)31-19-32-27)36-13-6-10-33-11-8-28(9-12-33)17-35-18-28/h4-5,7,14-16,19-20H,6,8-13,17-18,30H2,1-3H3/b7-4?,22-14+,23-5+
• InChIKey: PRKAUPDHURQFJB-AESUXFATSA-N
• XLogP: 4.83
• TPSA: 91.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.08
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-chloro-6-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxynona-2,4,7-trien-3-amine?

The IUPAC name of (2E,4E)-4-chloro-6-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxynona-2,4,7-trien-3-amine (CID 144685683) is (2E,4E)-4-chloro-6-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxynona-2,4,7-trien-3-amine.

What is the SMILES notation for (2E,4E)-4-chloro-6-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxynona-2,4,7-trien-3-amine?

The canonical SMILES for (2E,4E)-4-chloro-6-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxynona-2,4,7-trien-3-amine is CC=CC(/C=C(Cl)\C(N)=C/C)Oc1ncnc2cc(OCCCN3CCC4(CC3)COC4)c(OC)cc12.

What is the InChIKey of (2E,4E)-4-chloro-6-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxynona-2,4,7-trien-3-amine?

The InChIKey is PRKAUPDHURQFJB-AESUXFATSA-N. The full InChI is InChI=1S/C28H37ClN4O4/c1-4-7-20(14-22(29)23(30)5-2)37-27-21-15-25(34-3)26(16-24(21)31-19-32-27)36-13-6-10-33-11-8-28(9-12-33)17-35-18-28/h4-5,7,14-16,19-20H,6,8-13,17-18,30H2,1-3H3/b7-4?,22-14+,23-5+.

What are the key properties of (2E,4E)-4-chloro-6-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxynona-2,4,7-trien-3-amine?

(2E,4E)-4-chloro-6-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxynona-2,4,7-trien-3-amine has a molecular weight of 529.08 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-4-chloro-6-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxynona-2,4,7-trien-3-amine is sourced from PubChem (CID 144685683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).