2-(5-methyl-1H-indazol-4-yl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile

C25H25N5O — CID 153216779

IUPAC2-(5-methyl-1H-indazol-4-yl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile
SMILESC=CC(=O)N1CC2(CCN(c3ccc(C#N)c(-c4c(C)ccc5[nH]ncc45)c3)CC2)C1
InChIInChI=1S/C25H25N5O/c1-3-23(31)30-15-25(16-30)8-10-29(11-9-25)19-6-5-18(13-26)20(12-19)24-17(2)4-7-22-21(24)14-27-28-22/h3-7,12,14H,1,8-11,15-16H2,2H3,(H,27,28)
InChIKeyWMWDGDQOSXSGDZ-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.02
Rot. Bonds3

About 2-(5-methyl-1H-indazol-4-yl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile

2-(5-methyl-1H-indazol-4-yl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile (PubChem CID 153216779) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-(5-methyl-1H-indazol-4-yl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile.

Molecular Properties

Compound Name2-(5-methyl-1H-indazol-4-yl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile
PubChem CID153216779
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name2-(5-methyl-1H-indazol-4-yl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile
SMILESC=CC(=O)N1CC2(CCN(c3ccc(C#N)c(-c4c(C)ccc5[nH]ncc45)c3)CC2)C1
InChIInChI=1S/C25H25N5O/c1-3-23(31)30-15-25(16-30)8-10-29(11-9-25)19-6-5-18(13-26)20(12-19)24-17(2)4-7-22-21(24)14-27-28-22/h3-7,12,14H,1,8-11,15-16H2,2H3,(H,27,28)
InChIKeyWMWDGDQOSXSGDZ-UHFFFAOYSA-N
XLogP4.02
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(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
2-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-4-(pyridin-2-ylmethoxy)benzonitrile
CID 162493528
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-[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
(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
3-fluoro-2-(5-methyl-1H-indazol-4-yl)-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile
CID 146742870
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
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
1-[7-[6-cyclopropyl-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 156546108
6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-2-one
CID 146642228
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

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1H-indazol-4-yl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile?
The IUPAC name of 2-(5-methyl-1H-indazol-4-yl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile (CID 153216779) is 2-(5-methyl-1H-indazol-4-yl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile.
What is the SMILES notation for 2-(5-methyl-1H-indazol-4-yl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile?
The canonical SMILES for 2-(5-methyl-1H-indazol-4-yl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile is C=CC(=O)N1CC2(CCN(c3ccc(C#N)c(-c4c(C)ccc5[nH]ncc45)c3)CC2)C1.
What is the InChIKey of 2-(5-methyl-1H-indazol-4-yl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile?
The InChIKey is WMWDGDQOSXSGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c1-3-23(31)30-15-25(16-30)8-10-29(11-9-25)19-6-5-18(13-26)20(12-19)24-17(2)4-7-22-21(24)14-27-28-22/h3-7,12,14H,1,8-11,15-16H2,2H3,(H,27,28).
What are the key properties of 2-(5-methyl-1H-indazol-4-yl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile?
2-(5-methyl-1H-indazol-4-yl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile has a molecular weight of 411.51 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1H-indazol-4-yl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile is sourced from PubChem (CID 153216779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).