2-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)benzonitrile

C23H21N5O — CID 146503999

IUPAC2-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)benzonitrile
SMILESC=CC(=O)N1CC2(CCN(c3cccc(-c4cccc5[nH]ncc45)c3C#N)C2)C1
InChIInChI=1S/C23H21N5O/c1-2-22(29)28-14-23(15-28)9-10-27(13-23)21-8-4-6-16(18(21)11-24)17-5-3-7-20-19(17)12-25-26-20/h2-8,12H,1,9-10,13-15H2,(H,25,26)
InChIKeyNNGZCDSNRXRWMG-UHFFFAOYSA-N
MW383.46 g/mol
LogP3.33
Rot. Bonds3

About 2-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)benzonitrile

2-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)benzonitrile (PubChem CID 146503999) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 2-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)benzonitrile.

Molecular Properties

Compound Name2-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)benzonitrile
PubChem CID146503999
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name2-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)benzonitrile
SMILESC=CC(=O)N1CC2(CCN(c3cccc(-c4cccc5[nH]ncc45)c3C#N)C2)C1
InChIInChI=1S/C23H21N5O/c1-2-22(29)28-14-23(15-28)9-10-27(13-23)21-8-4-6-16(18(21)11-24)17-5-3-7-20-19(17)12-25-26-20/h2-8,12H,1,9-10,13-15H2,(H,25,26)
InChIKeyNNGZCDSNRXRWMG-UHFFFAOYSA-N
XLogP3.33
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.33
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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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)benzonitrile?
The IUPAC name of 2-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)benzonitrile (CID 146503999) is 2-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)benzonitrile.
What is the SMILES notation for 2-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)benzonitrile?
The canonical SMILES for 2-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)benzonitrile is C=CC(=O)N1CC2(CCN(c3cccc(-c4cccc5[nH]ncc45)c3C#N)C2)C1.
What is the InChIKey of 2-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)benzonitrile?
The InChIKey is NNGZCDSNRXRWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c1-2-22(29)28-14-23(15-28)9-10-27(13-23)21-8-4-6-16(18(21)11-24)17-5-3-7-20-19(17)12-25-26-20/h2-8,12H,1,9-10,13-15H2,(H,25,26).
What are the key properties of 2-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)benzonitrile?
2-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)benzonitrile has a molecular weight of 383.46 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)benzonitrile is sourced from PubChem (CID 146503999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).