4-(4-piperazin-1-ylsulfonylanilino)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one

C24H29N7O3S — CID 162360085

IUPAC4-(4-piperazin-1-ylsulfonylanilino)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(S(=O)(=O)N4CCNCC4)cc3)nc12
InChIInChI=1S/C24H29N7O3S/c32-22-20-14-17-15-26-23(29-21(17)31(20)24(16-27-22)8-2-1-3-9-24)28-18-4-6-19(7-5-18)35(33,34)30-12-10-25-11-13-30/h4-7,14-15,25H,1-3,8-13,16H2,(H,27,32)(H,26,28,29)
InChIKeyRNQSBYGRTPLECJ-UHFFFAOYSA-N
MW495.61 g/mol
LogP2.17
Rot. Bonds4

About 4-(4-piperazin-1-ylsulfonylanilino)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one

4-(4-piperazin-1-ylsulfonylanilino)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one (PubChem CID 162360085) has the molecular formula C24H29N7O3S and a molecular weight of 495.61 g/mol. Its IUPAC name is 4-(4-piperazin-1-ylsulfonylanilino)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-(4-piperazin-1-ylsulfonylanilino)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
PubChem CID162360085
Molecular FormulaC24H29N7O3S
Molecular Weight495.61 g/mol
Exact Mass495.21
IUPAC Name4-(4-piperazin-1-ylsulfonylanilino)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(S(=O)(=O)N4CCNCC4)cc3)nc12
InChIInChI=1S/C24H29N7O3S/c32-22-20-14-17-15-26-23(29-21(17)31(20)24(16-27-22)8-2-1-3-9-24)28-18-4-6-19(7-5-18)35(33,34)30-12-10-25-11-13-30/h4-7,14-15,25H,1-3,8-13,16H2,(H,27,32)(H,26,28,29)
InChIKeyRNQSBYGRTPLECJ-UHFFFAOYSA-N
XLogP2.17
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-(4-piperazin-1-ylsulfonylanilino)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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Related Compounds

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
3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide
CID 155209079
4-[[(3R)-piperidin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 155209060
8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(4-piperazin-1-ylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 170777669
10-hydroxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one
CID 162360335
4-[[5-[4-(3,3-dimethylbutyl)piperazin-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 145041166
12-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-amine
CID 162360413
4-[[5-[(3R)-3-methyl-4-propylpiperazin-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 144708289
4-[[5-[butyl(propyl)amino]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one
CID 170078241
N-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)-2-pyrrolidin-2-ylacetamide
CID 155223118
4-[(5-piperazin-1-yl-2-pyridinyl)amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,4'-oxane]-10-one;2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,4'-oxane]-6-one
CID 159515798
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-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86304865

Frequently Asked Questions

What is the IUPAC name of 4-(4-piperazin-1-ylsulfonylanilino)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-(4-piperazin-1-ylsulfonylanilino)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one (CID 162360085) is 4-(4-piperazin-1-ylsulfonylanilino)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-(4-piperazin-1-ylsulfonylanilino)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-(4-piperazin-1-ylsulfonylanilino)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(S(=O)(=O)N4CCNCC4)cc3)nc12.
What is the InChIKey of 4-(4-piperazin-1-ylsulfonylanilino)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 RNQSBYGRTPLECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3S/c32-22-20-14-17-15-26-23(29-21(17)31(20)24(16-27-22)8-2-1-3-9-24)28-18-4-6-19(7-5-18)35(33,34)30-12-10-25-11-13-30/h4-7,14-15,25H,1-3,8-13,16H2,(H,27,32)(H,26,28,29).
What are the key properties of 4-(4-piperazin-1-ylsulfonylanilino)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one?
4-(4-piperazin-1-ylsulfonylanilino)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 495.61 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-piperazin-1-ylsulfonylanilino)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 162360085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).