2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone

C28H34N8O — CID 58299899

IUPAC2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone
SMILESCN(C)C1CCN(C(=O)Cc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C28H34N8O/c1-34(2)20-10-13-35(14-11-20)26(37)15-19-7-8-25(30-16-19)32-28-31-17-23-22-9-12-29-18-24(22)36(27(23)33-28)21-5-3-4-6-21/h7-9,12,16-18,20-21H,3-6,10-11,13-15H2,1-2H3,(H,30,31,32,33)
InChIKeyWQGPTXSYMDZCNR-UHFFFAOYSA-N
MW498.64 g/mol
LogP4.33
Rot. Bonds6

About 2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone

2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone (PubChem CID 58299899) has the molecular formula C28H34N8O and a molecular weight of 498.64 g/mol. Its IUPAC name is 2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone
PubChem CID58299899
Molecular FormulaC28H34N8O
Molecular Weight498.64 g/mol
Exact Mass498.29
IUPAC Name2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone
SMILESCN(C)C1CCN(C(=O)Cc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C28H34N8O/c1-34(2)20-10-13-35(14-11-20)26(37)15-19-7-8-25(30-16-19)32-28-31-17-23-22-9-12-29-18-24(22)36(27(23)33-28)21-5-3-4-6-21/h7-9,12,16-18,20-21H,3-6,10-11,13-15H2,1-2H3,(H,30,31,32,33)
InChIKeyWQGPTXSYMDZCNR-UHFFFAOYSA-N
XLogP4.33
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone (CID 58299899) is 2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone is CN(C)C1CCN(C(=O)Cc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1.
What is the InChIKey of 2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone?
The InChIKey is WQGPTXSYMDZCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O/c1-34(2)20-10-13-35(14-11-20)26(37)15-19-7-8-25(30-16-19)32-28-31-17-23-22-9-12-29-18-24(22)36(27(23)33-28)21-5-3-4-6-21/h7-9,12,16-18,20-21H,3-6,10-11,13-15H2,1-2H3,(H,30,31,32,33).
What are the key properties of 2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone?
2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone has a molecular weight of 498.64 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 58299899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).