(E)-1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-(dimethylamino)but-2-en-1-one

C37H44ClF3N8O2 — CID 155244632

IUPAC(E)-1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCC4(CC3)CN(C(=O)/C=C/CN(C)C)C4)nc(C3CCN(C)CC3)nc2c1OCC(F)(F)F
InChIInChI=1S/C37H44ClF3N8O2/c1-23-7-8-28-26(19-42-45-28)30(23)31-27(38)18-25-32(33(31)51-22-37(39,40)41)43-34(24-9-14-47(4)15-10-24)44-35(25)48-16-11-36(12-17-48)20-49(21-36)29(50)6-5-13-46(2)3/h5-8,18-19,24H,9-17,20-22H2,1-4H3,(H,42,45)/b6-5+
InChIKeyHUNIPGFTYDFXJG-AATRIKPKSA-N
MW725.26 g/mol
LogP6.43
Rot. Bonds8

About (E)-1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 155244632) has the molecular formula C37H44ClF3N8O2 and a molecular weight of 725.26 g/mol. Its IUPAC name is (E)-1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID155244632
Molecular FormulaC37H44ClF3N8O2
Molecular Weight725.26 g/mol
Exact Mass724.32
IUPAC Name(E)-1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCC4(CC3)CN(C(=O)/C=C/CN(C)C)C4)nc(C3CCN(C)CC3)nc2c1OCC(F)(F)F
InChIInChI=1S/C37H44ClF3N8O2/c1-23-7-8-28-26(19-42-45-28)30(23)31-27(38)18-25-32(33(31)51-22-37(39,40)41)43-34(24-9-14-47(4)15-10-24)44-35(25)48-16-11-36(12-17-48)20-49(21-36)29(50)6-5-13-46(2)3/h5-8,18-19,24H,9-17,20-22H2,1-4H3,(H,42,45)/b6-5+
InChIKeyHUNIPGFTYDFXJG-AATRIKPKSA-N
XLogP6.43
TPSA93.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.26
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-(dimethylamino)but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-(dimethylamino)but-2-en-1-one (CID 155244632) is (E)-1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-(dimethylamino)but-2-en-1-one is Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCC4(CC3)CN(C(=O)/C=C/CN(C)C)C4)nc(C3CCN(C)CC3)nc2c1OCC(F)(F)F.
What is the InChIKey of (E)-1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is HUNIPGFTYDFXJG-AATRIKPKSA-N. The full InChI is InChI=1S/C37H44ClF3N8O2/c1-23-7-8-28-26(19-42-45-28)30(23)31-27(38)18-25-32(33(31)51-22-37(39,40)41)43-34(24-9-14-47(4)15-10-24)44-35(25)48-16-11-36(12-17-48)20-49(21-36)29(50)6-5-13-46(2)3/h5-8,18-19,24H,9-17,20-22H2,1-4H3,(H,42,45)/b6-5+.
What are the key properties of (E)-1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 725.26 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 155244632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).