4-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one

C28H36N8O — CID 118459722

IUPAC4-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one
SMILESO=C1NCC2(CCCCC2)N2c3nc(Nc4ccc(N5CCN(CC6CC6)CC5)cn4)ncc3C=CC12
InChIInChI=1S/C28H36N8O/c37-26-23-8-6-21-16-30-27(33-25(21)36(23)28(19-31-26)10-2-1-3-11-28)32-24-9-7-22(17-29-24)35-14-12-34(13-15-35)18-20-4-5-20/h6-9,16-17,20,23H,1-5,10-15,18-19H2,(H,31,37)(H,29,30,32,33)
InChIKeyMUPLHYWDPFFRAO-UHFFFAOYSA-N
MW500.65 g/mol
LogP3.18
Rot. Bonds5

About 4-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one

4-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one (PubChem CID 118459722) has the molecular formula C28H36N8O and a molecular weight of 500.65 g/mol. Its IUPAC name is 4-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one.

Molecular Properties

Compound Name4-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one
PubChem CID118459722
Molecular FormulaC28H36N8O
Molecular Weight500.65 g/mol
Exact Mass500.30
IUPAC Name4-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one
SMILESO=C1NCC2(CCCCC2)N2c3nc(Nc4ccc(N5CCN(CC6CC6)CC5)cn4)ncc3C=CC12
InChIInChI=1S/C28H36N8O/c37-26-23-8-6-21-16-30-27(33-25(21)36(23)28(19-31-26)10-2-1-3-11-28)32-24-9-7-22(17-29-24)35-14-12-34(13-15-35)18-20-4-5-20/h6-9,16-17,20,23H,1-5,10-15,18-19H2,(H,31,37)(H,29,30,32,33)
InChIKeyMUPLHYWDPFFRAO-UHFFFAOYSA-N
XLogP3.18
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-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 4-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one?
The IUPAC name of 4-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one (CID 118459722) is 4-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one.
What is the SMILES notation for 4-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one?
The canonical SMILES for 4-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one is O=C1NCC2(CCCCC2)N2c3nc(Nc4ccc(N5CCN(CC6CC6)CC5)cn4)ncc3C=CC12.
What is the InChIKey of 4-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one?
The InChIKey is MUPLHYWDPFFRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O/c37-26-23-8-6-21-16-30-27(33-25(21)36(23)28(19-31-26)10-2-1-3-11-28)32-24-9-7-22(17-29-24)35-14-12-34(13-15-35)18-20-4-5-20/h6-9,16-17,20,23H,1-5,10-15,18-19H2,(H,31,37)(H,29,30,32,33).
What are the key properties of 4-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one?
4-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one has a molecular weight of 500.65 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one is sourced from PubChem (CID 118459722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).