1-[7-[7-methyl-4-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C26H26N6O — CID 167037347

IUPAC1-[7-[7-methyl-4-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(-c4c(C)ccc5[nH]ncc45)c4ccc(C)cc4n3)C2)C1
InChIInChI=1S/C26H26N6O/c1-4-22(33)32-14-26(15-32)9-10-31(13-26)25-28-21-11-16(2)5-7-18(21)24(29-25)23-17(3)6-8-20-19(23)12-27-30-20/h4-8,11-12H,1,9-10,13-15H2,2-3H3,(H,27,30)
InChIKeyILEAYMOCMRHAMP-UHFFFAOYSA-N
MW438.54 g/mol
LogP4.01
Rot. Bonds3

About 1-[7-[7-methyl-4-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[7-methyl-4-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 167037347) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is 1-[7-[7-methyl-4-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[7-methyl-4-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID167037347
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name1-[7-[7-methyl-4-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(-c4c(C)ccc5[nH]ncc45)c4ccc(C)cc4n3)C2)C1
InChIInChI=1S/C26H26N6O/c1-4-22(33)32-14-26(15-32)9-10-31(13-26)25-28-21-11-16(2)5-7-18(21)24(29-25)23-17(3)6-8-20-19(23)12-27-30-20/h4-8,11-12H,1,9-10,13-15H2,2-3H3,(H,27,30)
InChIKeyILEAYMOCMRHAMP-UHFFFAOYSA-N
XLogP4.01
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[7-[4-(5-methyl-1H-indazol-4-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 146330627
1-[7-[5-isocyano-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 157479073
4-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carboxamide
CID 146330567
2-imidazol-1-yl-4-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile
CID 146330504
1-[7-[7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 155683653
2-(5-methyl-1H-indazol-4-yl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile
CID 153216779
4-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile
CID 160857303
(2R,4S)-10-(5-methyl-1H-indazol-4-yl)-8-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-azatricyclo[4.4.0.02,4]deca-1(6),7,9-triene-9-carbonitrile
CID 170548516
4-[4-(dimethylamino)piperidin-1-yl]-2-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)benzonitrile
CID 162493511
4-[2-[4-(dimethylamino)but-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-2-morpholin-4-ylpyrimidine-5-carbonitrile
CID 166784731
1-[7-[2-isocyano-3-(5-methyl-1H-indazol-4-yl)-4-(2,2,2-trifluoroethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 162493561
1-[7-[6-ethenyl-2-(4-methyl-1,4-diazepan-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 139520516

Frequently Asked Questions

What is the IUPAC name of 1-[7-[7-methyl-4-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[7-methyl-4-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 167037347) is 1-[7-[7-methyl-4-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[7-methyl-4-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[7-methyl-4-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(-c4c(C)ccc5[nH]ncc45)c4ccc(C)cc4n3)C2)C1.
What is the InChIKey of 1-[7-[7-methyl-4-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The InChIKey is ILEAYMOCMRHAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c1-4-22(33)32-14-26(15-32)9-10-31(13-26)25-28-21-11-16(2)5-7-18(21)24(29-25)23-17(3)6-8-20-19(23)12-27-30-20/h4-8,11-12H,1,9-10,13-15H2,2-3H3,(H,27,30).
What are the key properties of 1-[7-[7-methyl-4-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
1-[7-[7-methyl-4-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 438.54 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[7-methyl-4-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167037347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).