(1R,9R)-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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

C30H32N6O — CID 167037280

IUPAC(1R,9R)-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)C[C@H]3C[C@@H]4C3(C)C)C2)C1
InChIInChI=1S/C30H32N6O/c1-5-24(37)36-15-30(16-36)8-9-35(14-30)28-20(12-31)26(25-17(2)6-7-23-21(25)13-32-34-23)19-10-18-11-22(27(19)33-28)29(18,3)4/h5-7,13,18,22H,1,8-11,14-16H2,2-4H3,(H,32,34)/t18-,22-/m0/s1
InChIKeyHLIKIBRBOONGER-AVRDEDQJSA-N
MW492.63 g/mol
LogP4.72
Rot. Bonds3

About (1R,9R)-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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

(1R,9R)-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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 167037280) has the molecular formula C30H32N6O and a molecular weight of 492.63 g/mol. Its IUPAC name is (1R,9R)-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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(1R,9R)-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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 CID167037280
Molecular FormulaC30H32N6O
Molecular Weight492.63 g/mol
Exact Mass492.26
IUPAC Name(1R,9R)-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)C[C@H]3C[C@@H]4C3(C)C)C2)C1
InChIInChI=1S/C30H32N6O/c1-5-24(37)36-15-30(16-36)8-9-35(14-30)28-20(12-31)26(25-17(2)6-7-23-21(25)13-32-34-23)19-10-18-11-22(27(19)33-28)29(18,3)4/h5-7,13,18,22H,1,8-11,14-16H2,2-4H3,(H,32,34)/t18-,22-/m0/s1
InChIKeyHLIKIBRBOONGER-AVRDEDQJSA-N
XLogP4.72
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,9R)-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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 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

1-[1-(4-Cyanophenyl)-5-ethylpyrazol4-ylcarbonyl]-2,3-dihydro-8-(piperazin-1-yl)pyrrolo[3,2-g]isoquinoline
CID 44404253
1-[4-[(6R,7R)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388519
1-[4-[(6R,7R)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388599
1-[4-[(6R,7R)-2-[3-(dimethylamino)propoxy]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388605
N-[7-(5-methyl-1H-indazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 57411442
1-[(3S)-3-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388529
US20240059703, Example 1-10
CID 167037228
1-[7-[4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 167037250
US20240059703, Example 13-95
CID 167037691
trans-N-[8-amino-6-(6-methyl-1H-indazol-5-yl)-3-isoquinolyl]-2-cyano-cyclopropane-1-carboxamide
CID 135343321
US11702409, Example 40a
CID 168474880
1-[7-[2-(1-ethylpiperidin-4-yl)oxy-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-6-phenylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 177647894

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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 (1R,9R)-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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 167037280) is (1R,9R)-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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 (1R,9R)-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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 (1R,9R)-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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(-c5c(C)ccc6[nH]ncc56)c3C#N)C[C@H]3C[C@@H]4C3(C)C)C2)C1.
What is the InChIKey of (1R,9R)-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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 HLIKIBRBOONGER-AVRDEDQJSA-N. The full InChI is InChI=1S/C30H32N6O/c1-5-24(37)36-15-30(16-36)8-9-35(14-30)28-20(12-31)26(25-17(2)6-7-23-21(25)13-32-34-23)19-10-18-11-22(27(19)33-28)29(18,3)4/h5-7,13,18,22H,1,8-11,14-16H2,2-4H3,(H,32,34)/t18-,22-/m0/s1.
What are the key properties of (1R,9R)-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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?
(1R,9R)-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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 492.63 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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 167037280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).