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

C24H28N8O — CID 58300077

IUPAC4-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol
SMILESOC1CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CC1
InChIInChI=1S/C24H28N8O/c33-18-4-1-16(2-5-18)32-21-15-26-8-7-19(21)20-14-28-24(30-23(20)32)29-22-6-3-17(13-27-22)31-11-9-25-10-12-31/h3,6-8,13-16,18,25,33H,1-2,4-5,9-12H2,(H,27,28,29,30)
InChIKeyXMWHZKQZVIMLTH-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.00
Rot. Bonds4

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

4-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol (PubChem CID 58300077) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol
PubChem CID58300077
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name4-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol
SMILESOC1CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CC1
InChIInChI=1S/C24H28N8O/c33-18-4-1-16(2-5-18)32-21-15-26-8-7-19(21)20-14-28-24(30-23(20)32)29-22-6-3-17(13-27-22)31-11-9-25-10-12-31/h3,6-8,13-16,18,25,33H,1-2,4-5,9-12H2,(H,27,28,29,30)
InChIKeyXMWHZKQZVIMLTH-UHFFFAOYSA-N
XLogP3.00
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol (CID 58300077) is 4-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol is OC1CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CC1.
What is the InChIKey of 4-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol?
The InChIKey is XMWHZKQZVIMLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O/c33-18-4-1-16(2-5-18)32-21-15-26-8-7-19(21)20-14-28-24(30-23(20)32)29-22-6-3-17(13-27-22)31-11-9-25-10-12-31/h3,6-8,13-16,18,25,33H,1-2,4-5,9-12H2,(H,27,28,29,30).
What are the key properties of 4-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol?
4-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol has a molecular weight of 444.54 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol is sourced from PubChem (CID 58300077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).