1-(1H-indazol-7-yl)-6-methyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile

About 1-(1H-indazol-7-yl)-6-methyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile

1-(1H-indazol-7-yl)-6-methyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile (PubChem CID 175995893) has the molecular formula C28H28N6O and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-(1H-indazol-7-yl)-6-methyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile.

Molecular Properties

Compound Name	1-(1H-indazol-7-yl)-6-methyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile
PubChem CID	175995893
Molecular Formula	C28H28N6O
Molecular Weight	464.57 g/mol
Exact Mass	464.23
IUPAC Name	1-(1H-indazol-7-yl)-6-methyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile
SMILES	C=CC(=O)N1CC2(CCN(c3nc4c(c(C)c3C#N)CC3CC4(c4cccc5cn[nH]c45)C3)C2)C1
InChI	InChI=1S/C28H28N6O/c1-3-23(35)34-15-27(16-34)7-8-33(14-27)26-21(12-29)17(2)20-9-18-10-28(11-18,25(20)31-26)22-6-4-5-19-13-30-32-24(19)22/h3-6,13,18H,1,7-11,14-16H2,2H3,(H,30,32)
InChIKey	RCMIKEYOIMLBEF-UHFFFAOYSA-N
XLogP	3.61
TPSA	88.91 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indazol-7-yl)-6-methyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile?

The IUPAC name of 1-(1H-indazol-7-yl)-6-methyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile (CID 175995893) is 1-(1H-indazol-7-yl)-6-methyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile.

What is the SMILES notation for 1-(1H-indazol-7-yl)-6-methyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile?

The canonical SMILES for 1-(1H-indazol-7-yl)-6-methyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(C)c3C#N)CC3CC4(c4cccc5cn[nH]c45)C3)C2)C1.

What is the InChIKey of 1-(1H-indazol-7-yl)-6-methyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile?

The InChIKey is RCMIKEYOIMLBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O/c1-3-23(35)34-15-27(16-34)7-8-33(14-27)26-21(12-29)17(2)20-9-18-10-28(11-18,25(20)31-26)22-6-4-5-19-13-30-32-24(19)22/h3-6,13,18H,1,7-11,14-16H2,2H3,(H,30,32).

What are the key properties of 1-(1H-indazol-7-yl)-6-methyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile?

1-(1H-indazol-7-yl)-6-methyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile has a molecular weight of 464.57 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1H-indazol-7-yl)-6-methyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile is sourced from PubChem (CID 175995893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).