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

About 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

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 (PubChem CID 162493511) has the molecular formula C31H37N7O and a molecular weight of 523.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	162493511
Molecular Formula	C31H37N7O
Molecular Weight	523.69 g/mol
Exact Mass	523.31
IUPAC Name	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
SMILES	C=CC(=O)N1CC2(CCN(c3cc(N4CCC(N(C)C)CC4)cc(-c4c(C)ccc5[nH]ncc45)c3C#N)C2)C1
InChI	InChI=1S/C31H37N7O/c1-5-29(39)38-19-31(20-38)10-13-37(18-31)28-15-23(36-11-8-22(9-12-36)35(3)4)14-24(25(28)16-32)30-21(2)6-7-27-26(30)17-33-34-27/h5-7,14-15,17,22H,1,8-13,18-20H2,2-4H3,(H,33,34)
InChIKey	LAUDFOXICLNYJS-UHFFFAOYSA-N
XLogP	4.17
TPSA	82.50 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.69
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(=O)N1CC2(CCN(c3cc(N4CCC(N(C)C)CC4)cc(-c4c(C)ccc5[nH]ncc45)c3C#N)C2)C1.

What is the InChIKey of 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?

The InChIKey is LAUDFOXICLNYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O/c1-5-29(39)38-19-31(20-38)10-13-37(18-31)28-15-23(36-11-8-22(9-12-36)35(3)4)14-24(25(28)16-32)30-21(2)6-7-27-26(30)17-33-34-27/h5-7,14-15,17,22H,1,8-13,18-20H2,2-4H3,(H,33,34).

What are the key properties of 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?

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 has a molecular weight of 523.69 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162493511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).