4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-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

C27H34N8O2 — CID 86304693

IUPAC4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-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
SMILESCC(C)N1CCN(C(=O)c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1
InChIInChI=1S/C27H34N8O2/c1-18(2)33-10-12-34(13-11-33)25(37)19-6-7-22(28-15-19)31-26-29-16-20-14-21-24(36)30-17-27(8-4-3-5-9-27)35(21)23(20)32-26/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,30,36)(H,28,29,31,32)
InChIKeyLTNIHYAIRMIXOL-UHFFFAOYSA-N
MW502.62 g/mol
LogP3.14
Rot. Bonds4

About 4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-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-propan-2-ylpiperazine-1-carbonyl)-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 86304693) has the molecular formula C27H34N8O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-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-propan-2-ylpiperazine-1-carbonyl)-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 CID86304693
Molecular FormulaC27H34N8O2
Molecular Weight502.62 g/mol
Exact Mass502.28
IUPAC Name4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-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
SMILESCC(C)N1CCN(C(=O)c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1
InChIInChI=1S/C27H34N8O2/c1-18(2)33-10-12-34(13-11-33)25(37)19-6-7-22(28-15-19)31-26-29-16-20-14-21-24(36)30-17-27(8-4-3-5-9-27)35(21)23(20)32-26/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,30,36)(H,28,29,31,32)
InChIKeyLTNIHYAIRMIXOL-UHFFFAOYSA-N
XLogP3.14
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-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-propan-2-ylpiperazine-1-carbonyl)-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-propan-2-ylpiperazine-1-carbonyl)-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 86304693) is 4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-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-propan-2-ylpiperazine-1-carbonyl)-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-propan-2-ylpiperazine-1-carbonyl)-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 CC(C)N1CCN(C(=O)c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1.
What is the InChIKey of 4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-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 LTNIHYAIRMIXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O2/c1-18(2)33-10-12-34(13-11-33)25(37)19-6-7-22(28-15-19)31-26-29-16-20-14-21-24(36)30-17-27(8-4-3-5-9-27)35(21)23(20)32-26/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,30,36)(H,28,29,31,32).
What are the key properties of 4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-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-propan-2-ylpiperazine-1-carbonyl)-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 502.62 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-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 86304693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).