(2S)-2-[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]propan-1-ol

C21H24N8O — CID 58300031

IUPAC(2S)-2-[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]propan-1-ol
SMILESC[C@@H](CO)n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21
InChIInChI=1S/C21H24N8O/c1-14(13-30)29-18-12-23-5-4-16(18)17-11-25-21(27-20(17)29)26-19-3-2-15(10-24-19)28-8-6-22-7-9-28/h2-5,10-12,14,22,30H,6-9,13H2,1H3,(H,24,25,26,27)/t14-/m0/s1
InChIKeyKDIKLUVXDINZHL-AWEZNQCLSA-N
MW404.48 g/mol
LogP2.08
Rot. Bonds5

About (2S)-2-[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]propan-1-ol

(2S)-2-[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]propan-1-ol (PubChem CID 58300031) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is (2S)-2-[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]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[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]propan-1-ol
PubChem CID58300031
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name(2S)-2-[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]propan-1-ol
SMILESC[C@@H](CO)n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21
InChIInChI=1S/C21H24N8O/c1-14(13-30)29-18-12-23-5-4-16(18)17-11-25-21(27-20(17)29)26-19-3-2-15(10-24-19)28-8-6-22-7-9-28/h2-5,10-12,14,22,30H,6-9,13H2,1H3,(H,24,25,26,27)/t14-/m0/s1
InChIKeyKDIKLUVXDINZHL-AWEZNQCLSA-N
XLogP2.08
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[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]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[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]propan-1-ol?
The IUPAC name of (2S)-2-[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]propan-1-ol (CID 58300031) is (2S)-2-[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]propan-1-ol.
What is the SMILES notation for (2S)-2-[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]propan-1-ol?
The canonical SMILES for (2S)-2-[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]propan-1-ol is C[C@@H](CO)n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21.
What is the InChIKey of (2S)-2-[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]propan-1-ol?
The InChIKey is KDIKLUVXDINZHL-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N8O/c1-14(13-30)29-18-12-23-5-4-16(18)17-11-25-21(27-20(17)29)26-19-3-2-15(10-24-19)28-8-6-22-7-9-28/h2-5,10-12,14,22,30H,6-9,13H2,1H3,(H,24,25,26,27)/t14-/m0/s1.
What are the key properties of (2S)-2-[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]propan-1-ol?
(2S)-2-[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]propan-1-ol has a molecular weight of 404.48 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[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]propan-1-ol is sourced from PubChem (CID 58300031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).