4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-triene-13,1'-cyclohexane]-10-one

C24H32N8O — CID 155818189

IUPAC4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-triene-13,1'-cyclohexane]-10-one
SMILESCN1CCN(c2ccc(NC3=NC4C(C=N3)C=C3C(=O)NCC5(CCCCC5)N34)nc2)CC1
InChIInChI=1S/C24H32N8O/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23/h5-6,13-15,17,21H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,28,29)
InChIKeyKKWXIJCISRVQGE-UHFFFAOYSA-N
MW448.58 g/mol
LogP1.66
Rot. Bonds2

About 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-triene-13,1'-cyclohexane]-10-one

4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-triene-13,1'-cyclohexane]-10-one (PubChem CID 155818189) has the molecular formula C24H32N8O and a molecular weight of 448.58 g/mol. Its IUPAC name is 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-triene-13,1'-cyclohexane]-10-one.

Molecular Properties

Compound Name4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-triene-13,1'-cyclohexane]-10-one
PubChem CID155818189
Molecular FormulaC24H32N8O
Molecular Weight448.58 g/mol
Exact Mass448.27
IUPAC Name4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-triene-13,1'-cyclohexane]-10-one
SMILESCN1CCN(c2ccc(NC3=NC4C(C=N3)C=C3C(=O)NCC5(CCCCC5)N34)nc2)CC1
InChIInChI=1S/C24H32N8O/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23/h5-6,13-15,17,21H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,28,29)
InChIKeyKKWXIJCISRVQGE-UHFFFAOYSA-N
XLogP1.66
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-triene-13,1'-cyclohexane]-10-one with MolForge

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Related Compounds

4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8-one
CID 123476117
4-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),4,8-triene-13,1'-cyclohexane]-10-one
CID 146605432
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
10-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[3,5,8,9,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraene-13,1'-cyclohexane]-4-amine
CID 166686087
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
5-(4-methylpiperazin-1-yl)-N-propan-2-ylpyridin-2-amine
CID 90810476
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
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]hydroxylamine
CID 142567302
10-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[3,5,7,8,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraene-13,1'-cyclohexane]-4-amine
CID 166686126
10-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-11-one
CID 138616238
7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-phenyl-2,3-dihydroisoindol-1-one
CID 164927049
13,13-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;14,14-dimethyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione;8-methylidene-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-11-one;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclohexane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-14,1'-cyclopentane]-8,11-dione;4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,11-dione
CID 161313611

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-triene-13,1'-cyclohexane]-10-one?
The IUPAC name of 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-triene-13,1'-cyclohexane]-10-one (CID 155818189) is 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-triene-13,1'-cyclohexane]-10-one.
What is the SMILES notation for 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-triene-13,1'-cyclohexane]-10-one?
The canonical SMILES for 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-triene-13,1'-cyclohexane]-10-one is CN1CCN(c2ccc(NC3=NC4C(C=N3)C=C3C(=O)NCC5(CCCCC5)N34)nc2)CC1.
What is the InChIKey of 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-triene-13,1'-cyclohexane]-10-one?
The InChIKey is KKWXIJCISRVQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23/h5-6,13-15,17,21H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,28,29).
What are the key properties of 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-triene-13,1'-cyclohexane]-10-one?
4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-triene-13,1'-cyclohexane]-10-one has a molecular weight of 448.58 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-triene-13,1'-cyclohexane]-10-one is sourced from PubChem (CID 155818189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).