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

C29H40N8O — CID 145041166

IUPAC4-[[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
SMILESCC(C)(C)CCN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1
InChIInChI=1S/C29H40N8O/c1-28(2,3)11-12-35-13-15-36(16-14-35)22-7-8-24(30-19-22)33-27-31-18-21-17-23-26(38)32-20-29(9-5-4-6-10-29)37(23)25(21)34-27/h7-8,17-19H,4-6,9-16,20H2,1-3H3,(H,32,38)(H,30,31,33,34)
InChIKeyKVVBCODRYYJQGA-UHFFFAOYSA-N
MW516.69 g/mol
LogP4.53
Rot. Bonds5

About 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

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 (PubChem CID 145041166) has the molecular formula C29H40N8O and a molecular weight of 516.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID145041166
Molecular FormulaC29H40N8O
Molecular Weight516.69 g/mol
Exact Mass516.33
IUPAC Name4-[[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
SMILESCC(C)(C)CCN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1
InChIInChI=1S/C29H40N8O/c1-28(2,3)11-12-35-13-15-36(16-14-35)22-7-8-24(30-19-22)33-27-31-18-21-17-23-26(38)32-20-29(9-5-4-6-10-29)37(23)25(21)34-27/h7-8,17-19H,4-6,9-16,20H2,1-3H3,(H,32,38)(H,30,31,33,34)
InChIKeyKVVBCODRYYJQGA-UHFFFAOYSA-N
XLogP4.53
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[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
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
N-(5-piperidin-1-yl-2-pyridinyl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-4-amine
CID 129033649
N-[5-[4-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-4-amine
CID 134181644
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-[[5-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-11-methylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 170076847
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
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine
CID 138556740
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
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
2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[(5-piperazin-1-yl-2-pyridinyl)amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one
CID 159307931

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)CCN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1.
What is the InChIKey of 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?
The InChIKey is KVVBCODRYYJQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O/c1-28(2,3)11-12-35-13-15-36(16-14-35)22-7-8-24(30-19-22)33-27-31-18-21-17-23-26(38)32-20-29(9-5-4-6-10-29)37(23)25(21)34-27/h7-8,17-19H,4-6,9-16,20H2,1-3H3,(H,32,38)(H,30,31,33,34).
What are the key properties of 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?
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 has a molecular weight of 516.69 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145041166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).