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

C28H32N8 — CID 58300092

IUPAC8-(1-adamantyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESc1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C34CC5CC(CC(C5)C3)C4)c2cn1
InChIInChI=1S/C28H32N8/c1-2-25(31-15-21(1)35-7-5-29-6-8-35)33-27-32-16-23-22-3-4-30-17-24(22)36(26(23)34-27)28-12-18-9-19(13-28)11-20(10-18)14-28/h1-4,15-20,29H,5-14H2,(H,31,32,33,34)
InChIKeyDSNHCXNKKZEERJ-UHFFFAOYSA-N
MW480.62 g/mol
LogP4.45
Rot. Bonds4

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

8-(1-adamantyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 58300092) has the molecular formula C28H32N8 and a molecular weight of 480.62 g/mol. Its IUPAC name is 8-(1-adamantyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

Compound Name8-(1-adamantyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID58300092
Molecular FormulaC28H32N8
Molecular Weight480.62 g/mol
Exact Mass480.27
IUPAC Name8-(1-adamantyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESc1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C34CC5CC(CC(C5)C3)C4)c2cn1
InChIInChI=1S/C28H32N8/c1-2-25(31-15-21(1)35-7-5-29-6-8-35)33-27-32-16-23-22-3-4-30-17-24(22)36(26(23)34-27)28-12-18-9-19(13-28)11-20(10-18)14-28/h1-4,15-20,29H,5-14H2,(H,31,32,33,34)
InChIKeyDSNHCXNKKZEERJ-UHFFFAOYSA-N
XLogP4.45
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-(1-adamantyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[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-(1-adamantyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The IUPAC name of 8-(1-adamantyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58300092) is 8-(1-adamantyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.
What is the SMILES notation for 8-(1-adamantyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The canonical SMILES for 8-(1-adamantyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C34CC5CC(CC(C5)C3)C4)c2cn1.
What is the InChIKey of 8-(1-adamantyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is DSNHCXNKKZEERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8/c1-2-25(31-15-21(1)35-7-5-29-6-8-35)33-27-32-16-23-22-3-4-30-17-24(22)36(26(23)34-27)28-12-18-9-19(13-28)11-20(10-18)14-28/h1-4,15-20,29H,5-14H2,(H,31,32,33,34).
What are the key properties of 8-(1-adamantyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
8-(1-adamantyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine has a molecular weight of 480.62 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-adamantyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is sourced from PubChem (CID 58300092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).