12-methylidene-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;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-amine;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[6H-pyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-amine

C100H123N31O — CID 157212526

About 12-methylidene-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;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-amine;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[6H-pyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-amine

12-methylidene-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;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-amine;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[6H-pyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-amine (PubChem CID 157212526) has the molecular formula C100H123N31O and a molecular weight of 1775.30 g/mol. Its IUPAC name is 12-methylidene-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;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-amine;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[6H-pyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-amine.

Molecular Properties

• Compound Name: 12-methylidene-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;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-amine;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[6H-pyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-amine
• PubChem CID: 157212526
• Molecular Formula: C100H123N31O
• Molecular Weight: 1775.30 g/mol
• Exact Mass: 1774.05
• IUPAC Name: 12-methylidene-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;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-amine;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[6H-pyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-amine
• SMILES: C=C1N=Cc2cc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)nc3n2C12CCCCC2.C=C1NC(=O)c2cc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)nc3n2C12CCCCC2.C=C1NCc2cc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)nc3n2C12CCCCC2.CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(C=CC5)CCCCC3)nc2)CC1
• InChI: InChI=1S/C25H30N8O.C25H32N8.C25H30N8.C25H31N7/c1-17-25(8-4-3-5-9-25)33-20(23(34)28-17)14-18-15-27-24(30-22(18)33)29-21-7-6-19(16-26-21)32-12-10-31(2)11-13-32;2*1-18-25(8-4-3-5-9-25)33-21(17-26-18)14-19-15-28-24(30-23(19)33)29-22-7-6-20(16-27-22)32-12-10-31(2)11-13-32;1-30-12-14-31(15-13-30)21-7-8-22(26-18-21)28-24-27-17-19-16-20-6-5-11-25(9-3-2-4-10-25)32(20)23(19)29-24/h6-7,14-16H,1,3-5,8-13H2,2H3,(H,28,34)(H,26,27,29,30);6-7,14-16,26H,1,3-5,8-13,17H2,2H3,(H,27,28,29,30);6-7,14-17H,1,3-5,8-13H2,2H3,(H,27,28,29,30);5,7-8,11,16-18H,2-4,6,9-10,12-15H2,1H3,(H,26,27,28,29)
• InChIKey: ASAVSOUBFGKBEZ-UHFFFAOYSA-N
• XLogP: 14.86
• TPSA: 301.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 12
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1775.30
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-methylidene-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;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-amine;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[6H-pyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-amine?

The IUPAC name of 12-methylidene-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;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-amine;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[6H-pyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-amine (CID 157212526) is 12-methylidene-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;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-amine;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[6H-pyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-amine.

What is the SMILES notation for 12-methylidene-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;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-amine;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[6H-pyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-amine?

The canonical SMILES for 12-methylidene-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;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-amine;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[6H-pyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-amine is C=C1N=Cc2cc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)nc3n2C12CCCCC2.C=C1NC(=O)c2cc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)nc3n2C12CCCCC2.C=C1NCc2cc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)nc3n2C12CCCCC2.CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(C=CC5)CCCCC3)nc2)CC1.

What is the InChIKey of 12-methylidene-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;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-amine;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[6H-pyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-amine?

The InChIKey is ASAVSOUBFGKBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O.C25H32N8.C25H30N8.C25H31N7/c1-17-25(8-4-3-5-9-25)33-20(23(34)28-17)14-18-15-27-24(30-22(18)33)29-21-7-6-19(16-26-21)32-12-10-31(2)11-13-32;2*1-18-25(8-4-3-5-9-25)33-21(17-26-18)14-19-15-28-24(30-23(19)33)29-22-7-6-20(16-27-22)32-12-10-31(2)11-13-32;1-30-12-14-31(15-13-30)21-7-8-22(26-18-21)28-24-27-17-19-16-20-6-5-11-25(9-3-2-4-10-25)32(20)23(19)29-24/h6-7,14-16H,1,3-5,8-13H2,2H3,(H,28,34)(H,26,27,29,30);6-7,14-16,26H,1,3-5,8-13,17H2,2H3,(H,27,28,29,30);6-7,14-17H,1,3-5,8-13H2,2H3,(H,27,28,29,30);5,7-8,11,16-18H,2-4,6,9-10,12-15H2,1H3,(H,26,27,28,29).

What are the key properties of 12-methylidene-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;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-amine;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[6H-pyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-amine?

12-methylidene-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;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-amine;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[6H-pyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-amine has a molecular weight of 1775.30 g/mol, XLogP of 14.86, 12 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 12-methylidene-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;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;12-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-amine;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[6H-pyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-amine is sourced from PubChem (CID 157212526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).