4-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one

C24H31N9O — CID 86303148

IUPAC4-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nn2)CC1
InChIInChI=1S/C24H31N9O/c1-31(2)17-7-11-32(12-8-17)20-6-5-19(29-30-20)27-23-25-14-16-13-18-22(34)26-15-24(9-3-4-10-24)33(18)21(16)28-23/h5-6,13-14,17H,3-4,7-12,15H2,1-2H3,(H,26,34)(H,25,27,28,29)
InChIKeyBUHOUIDYEMVBPL-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.51
Rot. Bonds4

About 4-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one

4-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one (PubChem CID 86303148) has the molecular formula C24H31N9O and a molecular weight of 461.57 g/mol. Its IUPAC name is 4-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one.

Molecular Properties

Compound Name4-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one
PubChem CID86303148
Molecular FormulaC24H31N9O
Molecular Weight461.57 g/mol
Exact Mass461.27
IUPAC Name4-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nn2)CC1
InChIInChI=1S/C24H31N9O/c1-31(2)17-7-11-32(12-8-17)20-6-5-19(29-30-20)27-23-25-14-16-13-18-22(34)26-15-24(9-3-4-10-24)33(18)21(16)28-23/h5-6,13-14,17H,3-4,7-12,15H2,1-2H3,(H,26,34)(H,25,27,28,29)
InChIKeyBUHOUIDYEMVBPL-UHFFFAOYSA-N
XLogP2.51
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one?
The IUPAC name of 4-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one (CID 86303148) is 4-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one.
What is the SMILES notation for 4-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one?
The canonical SMILES for 4-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one is CN(C)C1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nn2)CC1.
What is the InChIKey of 4-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one?
The InChIKey is BUHOUIDYEMVBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N9O/c1-31(2)17-7-11-32(12-8-17)20-6-5-19(29-30-20)27-23-25-14-16-13-18-22(34)26-15-24(9-3-4-10-24)33(18)21(16)28-23/h5-6,13-14,17H,3-4,7-12,15H2,1-2H3,(H,26,34)(H,25,27,28,29).
What are the key properties of 4-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one?
4-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one has a molecular weight of 461.57 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one is sourced from PubChem (CID 86303148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).