[2-chloro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[(4E,7E)-2-methoxy-3,6-dihydroazocin-5-yl]methanol

C27H27ClN4O3 — CID 123451851

About [2-chloro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[(4E,7E)-2-methoxy-3,6-dihydroazocin-5-yl]methanol

[2-chloro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[(4E,7E)-2-methoxy-3,6-dihydroazocin-5-yl]methanol (PubChem CID 123451851) has the molecular formula C27H27ClN4O3 and a molecular weight of 490.99 g/mol. Its IUPAC name is [2-chloro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[(4E,7E)-2-methoxy-3,6-dihydroazocin-5-yl]methanol.

Molecular Properties

• Compound Name: [2-chloro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[(4E,7E)-2-methoxy-3,6-dihydroazocin-5-yl]methanol
• PubChem CID: 123451851
• Molecular Formula: C27H27ClN4O3
• Molecular Weight: 490.99 g/mol
• Exact Mass: 490.18
• IUPAC Name: [2-chloro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[(4E,7E)-2-methoxy-3,6-dihydroazocin-5-yl]methanol
• SMILES: CO/C1=N/C=C\C/C(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)ccc2Cl)=C\C1
• InChI: InChI=1S/C27H27ClN4O3/c1-34-25-9-5-18(3-2-10-29-25)27(33)22-15-19(4-8-23(22)28)26-21-7-6-20(16-24(21)30-17-31-26)32-11-13-35-14-12-32/h2,4-8,10,15-17,27,33H,3,9,11-14H2,1H3/b10-2-,18-5+,29-25+
• InChIKey: VSHCWNDMWMMHPQ-QIRBBVRESA-N
• XLogP: 5.10
• TPSA: 80.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.99
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[(4E,7E)-2-methoxy-3,6-dihydroazocin-5-yl]methanol?

The IUPAC name of [2-chloro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[(4E,7E)-2-methoxy-3,6-dihydroazocin-5-yl]methanol (CID 123451851) is [2-chloro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[(4E,7E)-2-methoxy-3,6-dihydroazocin-5-yl]methanol.

What is the SMILES notation for [2-chloro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[(4E,7E)-2-methoxy-3,6-dihydroazocin-5-yl]methanol?

The canonical SMILES for [2-chloro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[(4E,7E)-2-methoxy-3,6-dihydroazocin-5-yl]methanol is CO/C1=N/C=C\C/C(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)ccc2Cl)=C\C1.

What is the InChIKey of [2-chloro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[(4E,7E)-2-methoxy-3,6-dihydroazocin-5-yl]methanol?

The InChIKey is VSHCWNDMWMMHPQ-QIRBBVRESA-N. The full InChI is InChI=1S/C27H27ClN4O3/c1-34-25-9-5-18(3-2-10-29-25)27(33)22-15-19(4-8-23(22)28)26-21-7-6-20(16-24(21)30-17-31-26)32-11-13-35-14-12-32/h2,4-8,10,15-17,27,33H,3,9,11-14H2,1H3/b10-2-,18-5+,29-25+.

What are the key properties of [2-chloro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[(4E,7E)-2-methoxy-3,6-dihydroazocin-5-yl]methanol?

[2-chloro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[(4E,7E)-2-methoxy-3,6-dihydroazocin-5-yl]methanol has a molecular weight of 490.99 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[(4E,7E)-2-methoxy-3,6-dihydroazocin-5-yl]methanol is sourced from PubChem (CID 123451851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).