2-hydroxypropane-1,2,3-tricarboxylic acid;bis(4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one)

C54H68N16O9 — CID 172866832

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;bis(4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one)
SMILESCN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1.CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/2C24H30N8O.C6H8O7/c2*1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h2*5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyGLAHRPMKFCONBZ-UHFFFAOYSA-N
MW1085.24 g/mol
LogP4.20
Rot. Bonds11

About 2-hydroxypropane-1,2,3-tricarboxylic acid;bis(4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one)

2-hydroxypropane-1,2,3-tricarboxylic acid;bis(4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one) (PubChem CID 172866832) has the molecular formula C54H68N16O9 and a molecular weight of 1085.24 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;bis(4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one).

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;bis(4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one)
PubChem CID172866832
Molecular FormulaC54H68N16O9
Molecular Weight1085.24 g/mol
Exact Mass1084.54
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;bis(4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one)
SMILESCN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1.CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/2C24H30N8O.C6H8O7/c2*1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h2*5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyGLAHRPMKFCONBZ-UHFFFAOYSA-N
XLogP4.20
TPSA314.55 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.24
LogP ≤ 54.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze 2-hydroxypropane-1,2,3-tricarboxylic acid;bis(4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;bis(4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one)?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;bis(4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one) (CID 172866832) is 2-hydroxypropane-1,2,3-tricarboxylic acid;bis(4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one).
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;bis(4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one)?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;bis(4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one) is CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1.CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;bis(4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one)?
The InChIKey is GLAHRPMKFCONBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H30N8O.C6H8O7/c2*1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h2*5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;bis(4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one)?
2-hydroxypropane-1,2,3-tricarboxylic acid;bis(4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one) has a molecular weight of 1085.24 g/mol, XLogP of 4.20, 11 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;bis(4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one) is sourced from PubChem (CID 172866832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).