8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C22H25N9 — CID 58300060

IUPAC8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESc1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c2nn1
InChIInChI=1S/C22H25N9/c1-2-4-15(3-1)31-20-18(17-7-8-26-29-21(17)31)14-25-22(28-20)27-19-6-5-16(13-24-19)30-11-9-23-10-12-30/h5-8,13-15,23H,1-4,9-12H2,(H,24,25,27,28)
InChIKeyBOEVQFOAJBRYBJ-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.04
Rot. Bonds4

About 8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 58300060) has the molecular formula C22H25N9 and a molecular weight of 415.51 g/mol. Its IUPAC name is 8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

Compound Name8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID58300060
Molecular FormulaC22H25N9
Molecular Weight415.51 g/mol
Exact Mass415.22
IUPAC Name8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESc1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c2nn1
InChIInChI=1S/C22H25N9/c1-2-4-15(3-1)31-20-18(17-7-8-26-29-21(17)31)14-25-22(28-20)27-19-6-5-16(13-24-19)30-11-9-23-10-12-30/h5-8,13-15,23H,1-4,9-12H2,(H,24,25,27,28)
InChIKeyBOEVQFOAJBRYBJ-UHFFFAOYSA-N
XLogP3.04
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The IUPAC name of 8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58300060) is 8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.
What is the SMILES notation for 8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The canonical SMILES for 8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c2nn1.
What is the InChIKey of 8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is BOEVQFOAJBRYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9/c1-2-4-15(3-1)31-20-18(17-7-8-26-29-21(17)31)14-25-22(28-20)27-19-6-5-16(13-24-19)30-11-9-23-10-12-30/h5-8,13-15,23H,1-4,9-12H2,(H,24,25,27,28).
What are the key properties of 8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine has a molecular weight of 415.51 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is sourced from PubChem (CID 58300060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).