1-[7-[7-(2-chloro-5-hydroxyphenyl)-6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C37H43ClF3N5O5 — CID 156546526

About 1-[7-[7-(2-chloro-5-hydroxyphenyl)-6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

1-[7-[7-(2-chloro-5-hydroxyphenyl)-6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 156546526) has the molecular formula C37H43ClF3N5O5 and a molecular weight of 730.23 g/mol. Its IUPAC name is 1-[7-[7-(2-chloro-5-hydroxyphenyl)-6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[7-(2-chloro-5-hydroxyphenyl)-6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• PubChem CID: 156546526
• Molecular Formula: C37H43ClF3N5O5
• Molecular Weight: 730.23 g/mol
• Exact Mass: 729.29
• IUPAC Name: 1-[7-[7-(2-chloro-5-hydroxyphenyl)-6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(OC4CCN(CCOC)CC4)nc4c(OCC(F)(F)F)c(-c5cc(O)ccc5Cl)c(C5CC5)cc34)CC2)C1
• InChI: InChI=1S/C37H43ClF3N5O5/c1-3-30(48)46-20-36(21-46)10-14-45(15-11-36)34-28-19-26(23-4-5-23)31(27-18-24(47)6-7-29(27)38)33(50-22-37(39,40)41)32(28)42-35(43-34)51-25-8-12-44(13-9-25)16-17-49-2/h3,6-7,18-19,23,25,47H,1,4-5,8-17,20-22H2,2H3
• InChIKey: SAFPDWZKGJGBPP-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 100.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.23
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[7-(2-chloro-5-hydroxyphenyl)-6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[7-(2-chloro-5-hydroxyphenyl)-6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 156546526) is 1-[7-[7-(2-chloro-5-hydroxyphenyl)-6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[7-[7-(2-chloro-5-hydroxyphenyl)-6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[7-[7-(2-chloro-5-hydroxyphenyl)-6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(OC4CCN(CCOC)CC4)nc4c(OCC(F)(F)F)c(-c5cc(O)ccc5Cl)c(C5CC5)cc34)CC2)C1.

What is the InChIKey of 1-[7-[7-(2-chloro-5-hydroxyphenyl)-6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The InChIKey is SAFPDWZKGJGBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClF3N5O5/c1-3-30(48)46-20-36(21-46)10-14-45(15-11-36)34-28-19-26(23-4-5-23)31(27-18-24(47)6-7-29(27)38)33(50-22-37(39,40)41)32(28)42-35(43-34)51-25-8-12-44(13-9-25)16-17-49-2/h3,6-7,18-19,23,25,47H,1,4-5,8-17,20-22H2,2H3.

What are the key properties of 1-[7-[7-(2-chloro-5-hydroxyphenyl)-6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

1-[7-[7-(2-chloro-5-hydroxyphenyl)-6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 730.23 g/mol, XLogP of 6.58, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[7-(2-chloro-5-hydroxyphenyl)-6-cyclopropyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 156546526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).