(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

C27H26N6O — CID 170548516

IUPAC(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
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)[C@@H]3C[C@H]3C4)C2)C1
InChIInChI=1S/C27H26N6O/c1-3-22(34)33-13-27(14-33)6-7-32(12-27)26-18(10-28)25(24-17-8-16(17)9-21(24)30-26)23-15(2)4-5-20-19(23)11-29-31-20/h3-5,11,16-17H,1,6-9,12-14H2,2H3,(H,29,31)/t16-,17+/m0/s1
InChIKeyBJXGBJKKVCLAGI-DLBZAZTESA-N
MW450.55 g/mol
LogP3.69
Rot. Bonds3

About (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

(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 (PubChem CID 170548516) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170548516
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Name(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
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)[C@@H]3C[C@H]3C4)C2)C1
InChIInChI=1S/C27H26N6O/c1-3-22(34)33-13-27(14-33)6-7-32(12-27)26-18(10-28)25(24-17-8-16(17)9-21(24)30-26)23-15(2)4-5-20-19(23)11-29-31-20/h3-5,11,16-17H,1,6-9,12-14H2,2H3,(H,29,31)/t16-,17+/m0/s1
InChIKeyBJXGBJKKVCLAGI-DLBZAZTESA-N
XLogP3.69
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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
2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile
CID 167037015
(1R,8S)-4-[2-(1-hydroxyprop-2-enyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile
CID 167037505
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
2-(5-methyl-1H-indazol-4-yl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile
CID 153216779
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
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-[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
(1S,8R)-6-(1,6-dimethylindazol-7-yl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile
CID 167037290
4-(1,6-dimethylindazol-7-yl)-7-methyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
CID 167037728
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)[C@@H]3C[C@H]3C4)C2)C1.
What is the InChIKey of (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?
The InChIKey is BJXGBJKKVCLAGI-DLBZAZTESA-N. The full InChI is InChI=1S/C27H26N6O/c1-3-22(34)33-13-27(14-33)6-7-32(12-27)26-18(10-28)25(24-17-8-16(17)9-21(24)30-26)23-15(2)4-5-20-19(23)11-29-31-20/h3-5,11,16-17H,1,6-9,12-14H2,2H3,(H,29,31)/t16-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 450.55 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170548516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).