1-[4-[12-(5-methyl-1H-indazol-4-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]piperazin-1-yl]prop-2-en-1-one

C23H25N9O — CID 155681368

IUPAC1-[4-[12-(5-methyl-1H-indazol-4-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc3nncn3c3c2CCN(c2c(C)ccc4[nH]ncc24)C3)CC1
InChIInChI=1S/C23H25N9O/c1-3-20(33)29-8-10-30(11-9-29)22-16-6-7-31(13-19(16)32-14-25-28-23(32)26-22)21-15(2)4-5-18-17(21)12-24-27-18/h3-5,12,14H,1,6-11,13H2,2H3,(H,24,27)
InChIKeyYPYAVHZAUATABA-UHFFFAOYSA-N
MW443.52 g/mol
LogP1.71
Rot. Bonds3

About 1-[4-[12-(5-methyl-1H-indazol-4-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[12-(5-methyl-1H-indazol-4-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 155681368) has the molecular formula C23H25N9O and a molecular weight of 443.52 g/mol. Its IUPAC name is 1-[4-[12-(5-methyl-1H-indazol-4-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[12-(5-methyl-1H-indazol-4-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID155681368
Molecular FormulaC23H25N9O
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Name1-[4-[12-(5-methyl-1H-indazol-4-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc3nncn3c3c2CCN(c2c(C)ccc4[nH]ncc24)C3)CC1
InChIInChI=1S/C23H25N9O/c1-3-20(33)29-8-10-30(11-9-29)22-16-6-7-31(13-19(16)32-14-25-28-23(32)26-22)21-15(2)4-5-18-17(21)12-24-27-18/h3-5,12,14H,1,6-11,13H2,2H3,(H,24,27)
InChIKeyYPYAVHZAUATABA-UHFFFAOYSA-N
XLogP1.71
TPSA98.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[12-(5-methyl-1H-indazol-4-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

7-(5-methyl-1H-indazol-4-yl)-1-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methyl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-one
CID 163545653
7-(5-methyl-1H-indazol-4-yl)-1-[[(2S)-1-(oxetan-3-yl)pyrrolidin-2-yl]methyl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-one
CID 163484127
1-[4-[2-[3-[2-ethoxyethyl(methyl)amino]propoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 154627756
1-[4-[2-[2-(diethylamino)ethoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[2-(diethylamino)ethoxy]-7-[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 157306295
1-[4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 166673458
5-(5-methyl-1H-indazol-4-yl)-1-(1-prop-2-enoylazetidin-3-yl)-6,7-dihydroimidazo[4,5-c]pyridin-4-one
CID 135272597
1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139345937
acetonitrile;(E)-1-[4-[2-methoxy-7-(5-methyl-1H-indazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]but-2-en-1-one;1-methylpyrrolidine
CID 162382898
1-[4-[6-methyl-8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139346155
1-[4-[2-methoxy-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 146389624
1-[4-[6,8-dichloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 134471677
1-[4-[(6R)-6-(hydroxymethyl)-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139406560

Frequently Asked Questions

What is the IUPAC name of 1-[4-[12-(5-methyl-1H-indazol-4-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[12-(5-methyl-1H-indazol-4-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]piperazin-1-yl]prop-2-en-1-one (CID 155681368) is 1-[4-[12-(5-methyl-1H-indazol-4-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[12-(5-methyl-1H-indazol-4-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[12-(5-methyl-1H-indazol-4-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc3nncn3c3c2CCN(c2c(C)ccc4[nH]ncc24)C3)CC1.
What is the InChIKey of 1-[4-[12-(5-methyl-1H-indazol-4-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is YPYAVHZAUATABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O/c1-3-20(33)29-8-10-30(11-9-29)22-16-6-7-31(13-19(16)32-14-25-28-23(32)26-22)21-15(2)4-5-18-17(21)12-24-27-18/h3-5,12,14H,1,6-11,13H2,2H3,(H,24,27).
What are the key properties of 1-[4-[12-(5-methyl-1H-indazol-4-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[12-(5-methyl-1H-indazol-4-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 443.52 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[12-(5-methyl-1H-indazol-4-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155681368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).