4-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),4,8-triene-13,1'-cyclohexane]-10-one

C26H36N8O — CID 146605432

IUPAC4-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),4,8-triene-13,1'-cyclohexane]-10-one
SMILESCC(C)N1CCN(c2ccc(NC3=NCc4cc5n(c4N3)C3(CCCCC3)CNC5=O)nc2)CC1
InChIInChI=1S/C26H36N8O/c1-18(2)32-10-12-33(13-11-32)20-6-7-22(27-16-20)30-25-28-15-19-14-21-24(35)29-17-26(8-4-3-5-9-26)34(21)23(19)31-25/h6-7,14,16,18H,3-5,8-13,15,17H2,1-2H3,(H,29,35)(H2,27,28,30,31)
InChIKeyLNKIXIJHRLBORW-UHFFFAOYSA-N
MW476.63 g/mol
LogP3.21
Rot. Bonds3

About 4-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),4,8-triene-13,1'-cyclohexane]-10-one

4-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),4,8-triene-13,1'-cyclohexane]-10-one (PubChem CID 146605432) has the molecular formula C26H36N8O and a molecular weight of 476.63 g/mol. Its IUPAC name is 4-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),4,8-triene-13,1'-cyclohexane]-10-one.

Molecular Properties

Compound Name4-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),4,8-triene-13,1'-cyclohexane]-10-one
PubChem CID146605432
Molecular FormulaC26H36N8O
Molecular Weight476.63 g/mol
Exact Mass476.30
IUPAC Name4-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),4,8-triene-13,1'-cyclohexane]-10-one
SMILESCC(C)N1CCN(c2ccc(NC3=NCc4cc5n(c4N3)C3(CCCCC3)CNC5=O)nc2)CC1
InChIInChI=1S/C26H36N8O/c1-18(2)32-10-12-33(13-11-32)20-6-7-22(27-16-20)30-25-28-15-19-14-21-24(35)29-17-26(8-4-3-5-9-26)34(21)23(19)31-25/h6-7,14,16,18H,3-5,8-13,15,17H2,1-2H3,(H,29,35)(H2,27,28,30,31)
InChIKeyLNKIXIJHRLBORW-UHFFFAOYSA-N
XLogP3.21
TPSA89.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),4,8-triene-13,1'-cyclohexane]-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),4,8-triene-13,1'-cyclohexane]-10-one?
The IUPAC name of 4-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),4,8-triene-13,1'-cyclohexane]-10-one (CID 146605432) is 4-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),4,8-triene-13,1'-cyclohexane]-10-one.
What is the SMILES notation for 4-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),4,8-triene-13,1'-cyclohexane]-10-one?
The canonical SMILES for 4-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),4,8-triene-13,1'-cyclohexane]-10-one is CC(C)N1CCN(c2ccc(NC3=NCc4cc5n(c4N3)C3(CCCCC3)CNC5=O)nc2)CC1.
What is the InChIKey of 4-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),4,8-triene-13,1'-cyclohexane]-10-one?
The InChIKey is LNKIXIJHRLBORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O/c1-18(2)32-10-12-33(13-11-32)20-6-7-22(27-16-20)30-25-28-15-19-14-21-24(35)29-17-26(8-4-3-5-9-26)34(21)23(19)31-25/h6-7,14,16,18H,3-5,8-13,15,17H2,1-2H3,(H,29,35)(H2,27,28,30,31).
What are the key properties of 4-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),4,8-triene-13,1'-cyclohexane]-10-one?
4-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),4,8-triene-13,1'-cyclohexane]-10-one has a molecular weight of 476.63 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),4,8-triene-13,1'-cyclohexane]-10-one is sourced from PubChem (CID 146605432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).