1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methylquinazolin-4-yl]piperidin-3-ol;2-methylpyrrolidine

C38H50FN5O3 — CID 172596468

About 1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methylquinazolin-4-yl]piperidin-3-ol;2-methylpyrrolidine

1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methylquinazolin-4-yl]piperidin-3-ol;2-methylpyrrolidine (PubChem CID 172596468) has the molecular formula C38H50FN5O3 and a molecular weight of 643.85 g/mol. Its IUPAC name is 1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methylquinazolin-4-yl]piperidin-3-ol;2-methylpyrrolidine.

Molecular Properties

• Compound Name: 1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methylquinazolin-4-yl]piperidin-3-ol;2-methylpyrrolidine
• PubChem CID: 172596468
• Molecular Formula: C38H50FN5O3
• Molecular Weight: 643.85 g/mol
• Exact Mass: 643.39
• IUPAC Name: 1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methylquinazolin-4-yl]piperidin-3-ol;2-methylpyrrolidine
• SMILES: C/C=C1C(=N/C(C)CC)\C(c2cc(O)cc3ccc(F)c(CC)c23)=C(C)c2nc(OC)nc(N3CCCC(O)C3)c2\1.CC1CCCN1
• InChI: InChI=1S/C33H39FN4O3.C5H11N/c1-7-18(4)35-31-24(9-3)29-30(36-33(41-6)37-32(29)38-14-10-11-21(39)17-38)19(5)27(31)25-16-22(40)15-20-12-13-26(34)23(8-2)28(20)25;1-5-3-2-4-6-5/h9,12-13,15-16,18,21,39-40H,7-8,10-11,14,17H2,1-6H3;5-6H,2-4H2,1H3/b24-9-,35-31+
• InChIKey: ANZYJBAJHXJIJE-ZLAQVEHVSA-N
• XLogP: 7.35
• TPSA: 103.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.85
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methylquinazolin-4-yl]piperidin-3-ol;2-methylpyrrolidine?

The IUPAC name of 1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methylquinazolin-4-yl]piperidin-3-ol;2-methylpyrrolidine (CID 172596468) is 1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methylquinazolin-4-yl]piperidin-3-ol;2-methylpyrrolidine.

What is the SMILES notation for 1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methylquinazolin-4-yl]piperidin-3-ol;2-methylpyrrolidine?

The canonical SMILES for 1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methylquinazolin-4-yl]piperidin-3-ol;2-methylpyrrolidine is C/C=C1C(=N/C(C)CC)\C(c2cc(O)cc3ccc(F)c(CC)c23)=C(C)c2nc(OC)nc(N3CCCC(O)C3)c2\1.CC1CCCN1.

What is the InChIKey of 1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methylquinazolin-4-yl]piperidin-3-ol;2-methylpyrrolidine?

The InChIKey is ANZYJBAJHXJIJE-ZLAQVEHVSA-N. The full InChI is InChI=1S/C33H39FN4O3.C5H11N/c1-7-18(4)35-31-24(9-3)29-30(36-33(41-6)37-32(29)38-14-10-11-21(39)17-38)19(5)27(31)25-16-22(40)15-20-12-13-26(34)23(8-2)28(20)25;1-5-3-2-4-6-5/h9,12-13,15-16,18,21,39-40H,7-8,10-11,14,17H2,1-6H3;5-6H,2-4H2,1H3/b24-9-,35-31+;.

What are the key properties of 1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methylquinazolin-4-yl]piperidin-3-ol;2-methylpyrrolidine?

1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methylquinazolin-4-yl]piperidin-3-ol;2-methylpyrrolidine has a molecular weight of 643.85 g/mol, XLogP of 7.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5Z)-6-butan-2-ylimino-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methylquinazolin-4-yl]piperidin-3-ol;2-methylpyrrolidine is sourced from PubChem (CID 172596468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).