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

C25H29N7O2 — CID 162360217

IUPAC4-[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
SMILESO=C1NCC2(CCCCC2)n2c1cc1cnc(Nc3ccc(C(=O)N4CCNCC4)cc3)nc12
InChIInChI=1S/C25H29N7O2/c33-22-20-14-18-15-27-24(30-21(18)32(20)25(16-28-22)8-2-1-3-9-25)29-19-6-4-17(5-7-19)23(34)31-12-10-26-11-13-31/h4-7,14-15,26H,1-3,8-13,16H2,(H,28,33)(H,27,29,30)
InChIKeyBKCOGSHTNWTZNI-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.62
Rot. Bonds3

About 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

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 (PubChem CID 162360217) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID162360217
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name4-[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
SMILESO=C1NCC2(CCCCC2)n2c1cc1cnc(Nc3ccc(C(=O)N4CCNCC4)cc3)nc12
InChIInChI=1S/C25H29N7O2/c33-22-20-14-18-15-27-24(30-21(18)32(20)25(16-28-22)8-2-1-3-9-25)29-19-6-4-17(5-7-19)23(34)31-12-10-26-11-13-31/h4-7,14-15,26H,1-3,8-13,16H2,(H,28,33)(H,27,29,30)
InChIKeyBKCOGSHTNWTZNI-UHFFFAOYSA-N
XLogP2.62
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
4-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one
CID 90445683
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-[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
16-(2,6-dioxopiperidin-3-yl)-6-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione
CID 154688656
tert-butyl (3S)-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 155222966
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
[4-[(4-methylpyrimidin-2-yl)amino]phenyl]-piperazin-1-ylmethanone
CID 142946306
tert-butyl (3S,4R)-4-methyl-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]piperidine-1-carboxylate
CID 155223105
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NCC2(CCCCC2)n2c1cc1cnc(Nc3ccc(C(=O)N4CCNCC4)cc3)nc12.
What is the InChIKey of 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?
The InChIKey is BKCOGSHTNWTZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c33-22-20-14-18-15-27-24(30-21(18)32(20)25(16-28-22)8-2-1-3-9-25)29-19-6-4-17(5-7-19)23(34)31-12-10-26-11-13-31/h4-7,14-15,26H,1-3,8-13,16H2,(H,28,33)(H,27,29,30).
What are the key properties of 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?
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 has a molecular weight of 459.55 g/mol, XLogP of 2.62, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162360217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).