trans-(1S,2S)-2-[5-[(6-piperazin-1-ylpyridazin-3-yl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentan-1-ol

C22H25N9O — CID 58299556

About trans-(1S,2S)-2-[5-[(6-piperazin-1-ylpyridazin-3-yl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentan-1-ol

trans-(1S,2S)-2-[5-[(6-piperazin-1-ylpyridazin-3-yl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentan-1-ol (PubChem CID 58299556) has the molecular formula C22H25N9O and a molecular weight of 431.50 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[(6-piperazin-1-ylpyridazin-3-yl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[5-[(6-piperazin-1-ylpyridazin-3-yl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentan-1-ol
• PubChem CID: 58299556
• Molecular Formula: C22H25N9O
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.22
• IUPAC Name: trans-(1S,2S)-2-[5-[(6-piperazin-1-ylpyridazin-3-yl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentan-1-ol
• SMILES: O[C@H]1CCC[C@@H]1n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)nn3)nc21
• InChI: InChI=1S/C22H25N9O/c32-18-3-1-2-16(18)31-17-13-24-7-6-14(17)15-12-25-22(27-21(15)31)26-19-4-5-20(29-28-19)30-10-8-23-9-11-30/h4-7,12-13,16,18,23,32H,1-3,8-11H2,(H,25,26,27,28)/t16-,18-/m0/s1
• InChIKey: AEULBWHWKNPNIM-WMZOPIPTSA-N
• XLogP: 2.01
• TPSA: 116.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[(6-piperazin-1-ylpyridazin-3-yl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentan-1-ol?

The IUPAC name of trans-(1S,2S)-2-[5-[(6-piperazin-1-ylpyridazin-3-yl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentan-1-ol (CID 58299556) is trans-(1S,2S)-2-[5-[(6-piperazin-1-ylpyridazin-3-yl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentan-1-ol.

What is the SMILES notation for trans-(1S,2S)-2-[5-[(6-piperazin-1-ylpyridazin-3-yl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentan-1-ol?

The canonical SMILES for trans-(1S,2S)-2-[5-[(6-piperazin-1-ylpyridazin-3-yl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentan-1-ol is O[C@H]1CCC[C@@H]1n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)nn3)nc21.

What is the InChIKey of trans-(1S,2S)-2-[5-[(6-piperazin-1-ylpyridazin-3-yl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentan-1-ol?

The InChIKey is AEULBWHWKNPNIM-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H25N9O/c32-18-3-1-2-16(18)31-17-13-24-7-6-14(17)15-12-25-22(27-21(15)31)26-19-4-5-20(29-28-19)30-10-8-23-9-11-30/h4-7,12-13,16,18,23,32H,1-3,8-11H2,(H,25,26,27,28)/t16-,18-/m0/s1.

What are the key properties of trans-(1S,2S)-2-[5-[(6-piperazin-1-ylpyridazin-3-yl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentan-1-ol?

trans-(1S,2S)-2-[5-[(6-piperazin-1-ylpyridazin-3-yl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentan-1-ol has a molecular weight of 431.50 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[5-[(6-piperazin-1-ylpyridazin-3-yl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentan-1-ol is sourced from PubChem (CID 58299556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).