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

C36H42F3N7O2 — CID 167040957

IUPAC1-[7-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-ethenyl-2-(1-methylpiperidin-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(C=C)cc2c(N3CCC4(CC3)CN(C(=O)C=C)C4)nc(C3CCN(C)CC3)nc2c1OCC(F)(F)F
InChIInChI=1S/C36H42F3N7O2/c1-5-23-17-25-31(32(48-21-36(37,38)39)30(23)29-22(3)7-8-27(41)26(29)18-40)42-33(24-9-13-44(4)14-10-24)43-34(25)45-15-11-35(12-16-45)19-46(20-35)28(47)6-2/h5-8,17-18,24,40H,1-2,9-16,19-21,41H2,3-4H3/b40-18+
InChIKeyOQQMJBXDUDHUAD-VWRJOHBLSA-N
MW661.77 g/mol
LogP6.19
Rot. Bonds8

About 1-[7-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-ethenyl-2-(1-methylpiperidin-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-ethenyl-2-(1-methylpiperidin-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 167040957) has the molecular formula C36H42F3N7O2 and a molecular weight of 661.77 g/mol. Its IUPAC name is 1-[7-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-ethenyl-2-(1-methylpiperidin-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 Name1-[7-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-ethenyl-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
PubChem CID167040957
Molecular FormulaC36H42F3N7O2
Molecular Weight661.77 g/mol
Exact Mass661.34
IUPAC Name1-[7-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-ethenyl-2-(1-methylpiperidin-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(C=C)cc2c(N3CCC4(CC3)CN(C(=O)C=C)C4)nc(C3CCN(C)CC3)nc2c1OCC(F)(F)F
InChIInChI=1S/C36H42F3N7O2/c1-5-23-17-25-31(32(48-21-36(37,38)39)30(23)29-22(3)7-8-27(41)26(29)18-40)42-33(24-9-13-44(4)14-10-24)43-34(25)45-15-11-35(12-16-45)19-46(20-35)28(47)6-2/h5-8,17-18,24,40H,1-2,9-16,19-21,41H2,3-4H3/b40-18+
InChIKeyOQQMJBXDUDHUAD-VWRJOHBLSA-N
XLogP6.19
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.77
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-ethenyl-2-(1-methylpiperidin-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-ethenyl-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 167040957) is 1-[7-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-ethenyl-2-(1-methylpiperidin-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-ethenyl-2-(1-methylpiperidin-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-ethenyl-2-(1-methylpiperidin-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(C=C)cc2c(N3CCC4(CC3)CN(C(=O)C=C)C4)nc(C3CCN(C)CC3)nc2c1OCC(F)(F)F.
What is the InChIKey of 1-[7-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-ethenyl-2-(1-methylpiperidin-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 OQQMJBXDUDHUAD-VWRJOHBLSA-N. The full InChI is InChI=1S/C36H42F3N7O2/c1-5-23-17-25-31(32(48-21-36(37,38)39)30(23)29-22(3)7-8-27(41)26(29)18-40)42-33(24-9-13-44(4)14-10-24)43-34(25)45-15-11-35(12-16-45)19-46(20-35)28(47)6-2/h5-8,17-18,24,40H,1-2,9-16,19-21,41H2,3-4H3/b40-18+.
What are the key properties of 1-[7-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-ethenyl-2-(1-methylpiperidin-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-ethenyl-2-(1-methylpiperidin-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 661.77 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-ethenyl-2-(1-methylpiperidin-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 167040957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).