4-[[5-(4-morpholin-4-ylpiperidin-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

C28H36N8O2 — CID 86269222

IUPAC4-[[5-(4-morpholin-4-ylpiperidin-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
SMILESO=C1NCC2(CCCCC2)n2c1cc1cnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cn3)nc12
InChIInChI=1S/C28H36N8O2/c37-26-23-16-20-17-30-27(33-25(20)36(23)28(19-31-26)8-2-1-3-9-28)32-24-5-4-22(18-29-24)34-10-6-21(7-11-34)35-12-14-38-15-13-35/h4-5,16-18,21H,1-3,6-15,19H2,(H,31,37)(H,29,30,32,33)
InChIKeyKPEABKWUJCTBRM-UHFFFAOYSA-N
MW516.65 g/mol
LogP3.27
Rot. Bonds4

About 4-[[5-(4-morpholin-4-ylpiperidin-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

4-[[5-(4-morpholin-4-ylpiperidin-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 86269222) has the molecular formula C28H36N8O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 4-[[5-(4-morpholin-4-ylpiperidin-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 Name4-[[5-(4-morpholin-4-ylpiperidin-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 CID86269222
Molecular FormulaC28H36N8O2
Molecular Weight516.65 g/mol
Exact Mass516.30
IUPAC Name4-[[5-(4-morpholin-4-ylpiperidin-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
SMILESO=C1NCC2(CCCCC2)n2c1cc1cnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cn3)nc12
InChIInChI=1S/C28H36N8O2/c37-26-23-16-20-17-30-27(33-25(20)36(23)28(19-31-26)8-2-1-3-9-28)32-24-5-4-22(18-29-24)34-10-6-21(7-11-34)35-12-14-38-15-13-35/h4-5,16-18,21H,1-3,6-15,19H2,(H,31,37)(H,29,30,32,33)
InChIKeyKPEABKWUJCTBRM-UHFFFAOYSA-N
XLogP3.27
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[5-(4-morpholin-4-ylpiperidin-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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-morpholin-4-ylpiperidin-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 4-[[5-(4-morpholin-4-ylpiperidin-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 86269222) is 4-[[5-(4-morpholin-4-ylpiperidin-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 4-[[5-(4-morpholin-4-ylpiperidin-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 4-[[5-(4-morpholin-4-ylpiperidin-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 O=C1NCC2(CCCCC2)n2c1cc1cnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cn3)nc12.
What is the InChIKey of 4-[[5-(4-morpholin-4-ylpiperidin-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 KPEABKWUJCTBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O2/c37-26-23-16-20-17-30-27(33-25(20)36(23)28(19-31-26)8-2-1-3-9-28)32-24-5-4-22(18-29-24)34-10-6-21(7-11-34)35-12-14-38-15-13-35/h4-5,16-18,21H,1-3,6-15,19H2,(H,31,37)(H,29,30,32,33).
What are the key properties of 4-[[5-(4-morpholin-4-ylpiperidin-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?
4-[[5-(4-morpholin-4-ylpiperidin-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 516.65 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-morpholin-4-ylpiperidin-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 86269222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).