4-[[5-(4-cyclobutylpiperazine-1-carbonyl)-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

C29H36N8O2 — CID 118459725

IUPAC4-[[5-(4-cyclobutylpiperazine-1-carbonyl)-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(C(=O)N5CCN(C6CCC6)CC5)cn4)ncc3C=CC12
InChIInChI=1S/C29H36N8O2/c38-26-23-9-7-20-17-31-28(34-25(20)37(23)29(19-32-26)11-2-1-3-12-29)33-24-10-8-21(18-30-24)27(39)36-15-13-35(14-16-36)22-5-4-6-22/h7-10,17-18,22-23H,1-6,11-16,19H2,(H,32,38)(H,30,31,33,34)
InChIKeyQLNVXHLXJBITCK-UHFFFAOYSA-N
MW528.66 g/mol
LogP2.96
Rot. Bonds4

About 4-[[5-(4-cyclobutylpiperazine-1-carbonyl)-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-cyclobutylpiperazine-1-carbonyl)-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 118459725) has the molecular formula C29H36N8O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 4-[[5-(4-cyclobutylpiperazine-1-carbonyl)-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-cyclobutylpiperazine-1-carbonyl)-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 CID118459725
Molecular FormulaC29H36N8O2
Molecular Weight528.66 g/mol
Exact Mass528.30
IUPAC Name4-[[5-(4-cyclobutylpiperazine-1-carbonyl)-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(C(=O)N5CCN(C6CCC6)CC5)cn4)ncc3C=CC12
InChIInChI=1S/C29H36N8O2/c38-26-23-9-7-20-17-31-28(34-25(20)37(23)29(19-32-26)11-2-1-3-12-29)33-24-10-8-21(18-30-24)27(39)36-15-13-35(14-16-36)22-5-4-6-22/h7-10,17-18,22-23H,1-6,11-16,19H2,(H,32,38)(H,30,31,33,34)
InChIKeyQLNVXHLXJBITCK-UHFFFAOYSA-N
XLogP2.96
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[5-(4-cyclobutylpiperazine-1-carbonyl)-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

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Related Compounds

4-[[5-(4-piperidin-1-ylpiperidin-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 118459702
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
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-triene-13,1'-cyclohexane]-10-one
CID 86270452
4-[[5-[4-(3,3-dimethylbutyl)-3-ethynylpiperazin-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 123698174
4-[[5-[3-(diethylamino)pyrrolidin-1-yl]piperidin-2-yl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one
CID 118459800
(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(methylamino)-3-pyridinyl]methanone
CID 28954139
(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(3-hydroxypropylamino)-3-pyridinyl]methanone
CID 56756423
(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(pyridin-3-ylmethylamino)-3-pyridinyl]methanone
CID 29024042
4-[[5-[4-[3-(diethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one
CID 86267632
4-[4-(piperazine-1-carbonyl)anilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 162360217
(4-cyclopropylpiperazin-1-yl)-[6-(propylamino)-3-pyridinyl]methanone
CID 62177305
7-cyclopentyl-2-[[5-[4-(dimethylamino)piperidine-1-carbonyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
CID 175224025

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-cyclobutylpiperazine-1-carbonyl)-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-cyclobutylpiperazine-1-carbonyl)-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 118459725) is 4-[[5-(4-cyclobutylpiperazine-1-carbonyl)-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-cyclobutylpiperazine-1-carbonyl)-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-cyclobutylpiperazine-1-carbonyl)-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(C(=O)N5CCN(C6CCC6)CC5)cn4)ncc3C=CC12.
What is the InChIKey of 4-[[5-(4-cyclobutylpiperazine-1-carbonyl)-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 QLNVXHLXJBITCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O2/c38-26-23-9-7-20-17-31-28(34-25(20)37(23)29(19-32-26)11-2-1-3-12-29)33-24-10-8-21(18-30-24)27(39)36-15-13-35(14-16-36)22-5-4-6-22/h7-10,17-18,22-23H,1-6,11-16,19H2,(H,32,38)(H,30,31,33,34).
What are the key properties of 4-[[5-(4-cyclobutylpiperazine-1-carbonyl)-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-cyclobutylpiperazine-1-carbonyl)-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 528.66 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-cyclobutylpiperazine-1-carbonyl)-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 118459725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).