4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-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

C29H40N8O — CID 90441469

IUPAC4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-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
SMILESCC1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nc2)CCN1CCC(C)(C)C
InChIInChI=1S/C29H40N8O/c1-20-18-36(14-13-35(20)12-11-28(2,3)4)22-7-8-24(30-17-22)33-27-31-16-21-15-23-26(38)32-19-29(9-5-6-10-29)37(23)25(21)34-27/h7-8,15-17,20H,5-6,9-14,18-19H2,1-4H3,(H,32,38)(H,30,31,33,34)
InChIKeyFWURMUMMBPAZIE-UHFFFAOYSA-N
MW516.69 g/mol
LogP4.53
Rot. Bonds5

About 4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-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

4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-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 (PubChem CID 90441469) has the molecular formula C29H40N8O and a molecular weight of 516.69 g/mol. Its IUPAC name is 4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-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.

Molecular Properties

Compound Name4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-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
PubChem CID90441469
Molecular FormulaC29H40N8O
Molecular Weight516.69 g/mol
Exact Mass516.33
IUPAC Name4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-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
SMILESCC1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nc2)CCN1CCC(C)(C)C
InChIInChI=1S/C29H40N8O/c1-20-18-36(14-13-35(20)12-11-28(2,3)4)22-7-8-24(30-17-22)33-27-31-16-21-15-23-26(38)32-19-29(9-5-6-10-29)37(23)25(21)34-27/h7-8,15-17,20H,5-6,9-14,18-19H2,1-4H3,(H,32,38)(H,30,31,33,34)
InChIKeyFWURMUMMBPAZIE-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)-3-methylpiperazin-1-yl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-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?
The IUPAC name of 4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-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 90441469) is 4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-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.
What is the SMILES notation for 4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-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?
The canonical SMILES for 4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-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 is CC1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nc2)CCN1CCC(C)(C)C.
What is the InChIKey of 4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-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?
The InChIKey is FWURMUMMBPAZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O/c1-20-18-36(14-13-35(20)12-11-28(2,3)4)22-7-8-24(30-17-22)33-27-31-16-21-15-23-26(38)32-19-29(9-5-6-10-29)37(23)25(21)34-27/h7-8,15-17,20H,5-6,9-14,18-19H2,1-4H3,(H,32,38)(H,30,31,33,34).
What are the key properties of 4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-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?
4-[[5-[4-(3,3-dimethylbutyl)-3-methylpiperazin-1-yl]-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 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)-3-methylpiperazin-1-yl]-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 is sourced from PubChem (CID 90441469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).