1-[7-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-ethyl-2-[1-(2-methoxyethyl)piperidin-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C38H48F3N7O3 — CID 155244629

About 1-[7-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-ethyl-2-[1-(2-methoxyethyl)piperidin-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

1-[7-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-ethyl-2-[1-(2-methoxyethyl)piperidin-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 155244629) has the molecular formula C38H48F3N7O3 and a molecular weight of 707.84 g/mol. Its IUPAC name is 1-[7-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-ethyl-2-[1-(2-methoxyethyl)piperidin-4-yl]-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-(3-amino-2-methanimidoyl-6-methylphenyl)-6-ethyl-2-[1-(2-methoxyethyl)piperidin-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• PubChem CID: 155244629
• Molecular Formula: C38H48F3N7O3
• Molecular Weight: 707.84 g/mol
• Exact Mass: 707.38
• IUPAC Name: 1-[7-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-ethyl-2-[1-(2-methoxyethyl)piperidin-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• SMILES: [H]/N=C/c1c(N)ccc(C)c1-c1c(CC)cc2c(N3CCC4(CC3)CN(C(=O)C=C)C4)nc(C3CCN(CCOC)CC3)nc2c1OCC(F)(F)F
• InChI: InChI=1S/C38H48F3N7O3/c1-5-25-19-27-33(34(51-23-38(39,40)41)32(25)31-24(3)7-8-29(43)28(31)20-42)44-35(26-9-13-46(14-10-26)17-18-50-4)45-36(27)47-15-11-37(12-16-47)21-48(22-37)30(49)6-2/h6-8,19-20,26,42H,2,5,9-18,21-23,43H2,1,3-4H3/b42-20+
• InChIKey: FLLUTUPDRXUTOS-GQWFFFTNSA-N
• XLogP: 6.13
• TPSA: 120.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.84
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-ethyl-2-[1-(2-methoxyethyl)piperidin-4-yl]-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-(3-amino-2-methanimidoyl-6-methylphenyl)-6-ethyl-2-[1-(2-methoxyethyl)piperidin-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 155244629) is 1-[7-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-ethyl-2-[1-(2-methoxyethyl)piperidin-4-yl]-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-(3-amino-2-methanimidoyl-6-methylphenyl)-6-ethyl-2-[1-(2-methoxyethyl)piperidin-4-yl]-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-(3-amino-2-methanimidoyl-6-methylphenyl)-6-ethyl-2-[1-(2-methoxyethyl)piperidin-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is [H]/N=C/c1c(N)ccc(C)c1-c1c(CC)cc2c(N3CCC4(CC3)CN(C(=O)C=C)C4)nc(C3CCN(CCOC)CC3)nc2c1OCC(F)(F)F.

What is the InChIKey of 1-[7-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-ethyl-2-[1-(2-methoxyethyl)piperidin-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The InChIKey is FLLUTUPDRXUTOS-GQWFFFTNSA-N. The full InChI is InChI=1S/C38H48F3N7O3/c1-5-25-19-27-33(34(51-23-38(39,40)41)32(25)31-24(3)7-8-29(43)28(31)20-42)44-35(26-9-13-46(14-10-26)17-18-50-4)45-36(27)47-15-11-37(12-16-47)21-48(22-37)30(49)6-2/h6-8,19-20,26,42H,2,5,9-18,21-23,43H2,1,3-4H3/b42-20+.

What are the key properties of 1-[7-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-ethyl-2-[1-(2-methoxyethyl)piperidin-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

1-[7-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-ethyl-2-[1-(2-methoxyethyl)piperidin-4-yl]-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 707.84 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-ethyl-2-[1-(2-methoxyethyl)piperidin-4-yl]-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 155244629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).