(3R)-1-[6-[[8-[(2R)-butan-2-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]pyridazin-3-yl]pyrrolidin-3-ol

C21H24N8O — CID 58300144

IUPAC(3R)-1-[6-[[8-[(2R)-butan-2-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]pyridazin-3-yl]pyrrolidin-3-ol
SMILESCC[C@@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CC[C@@H](O)C4)nn3)nc21
InChIInChI=1S/C21H24N8O/c1-3-13(2)29-17-11-22-8-6-15(17)16-10-23-21(25-20(16)29)24-18-4-5-19(27-26-18)28-9-7-14(30)12-28/h4-6,8,10-11,13-14,30H,3,7,9,12H2,1-2H3,(H,23,24,25,26)/t13-,14-/m1/s1
InChIKeyIIIIVBPOQAVFDM-ZIAGYGMSSA-N
MW404.48 g/mol
LogP3.06
Rot. Bonds5

About (3R)-1-[6-[[8-[(2R)-butan-2-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]pyridazin-3-yl]pyrrolidin-3-ol

(3R)-1-[6-[[8-[(2R)-butan-2-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]pyridazin-3-yl]pyrrolidin-3-ol (PubChem CID 58300144) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is (3R)-1-[6-[[8-[(2R)-butan-2-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]pyridazin-3-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[6-[[8-[(2R)-butan-2-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]pyridazin-3-yl]pyrrolidin-3-ol
PubChem CID58300144
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name(3R)-1-[6-[[8-[(2R)-butan-2-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]pyridazin-3-yl]pyrrolidin-3-ol
SMILESCC[C@@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CC[C@@H](O)C4)nn3)nc21
InChIInChI=1S/C21H24N8O/c1-3-13(2)29-17-11-22-8-6-15(17)16-10-23-21(25-20(16)29)24-18-4-5-19(27-26-18)28-9-7-14(30)12-28/h4-6,8,10-11,13-14,30H,3,7,9,12H2,1-2H3,(H,23,24,25,26)/t13-,14-/m1/s1
InChIKeyIIIIVBPOQAVFDM-ZIAGYGMSSA-N
XLogP3.06
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[6-[[8-[(2R)-butan-2-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]pyridazin-3-yl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-[[8-[(2R)-butan-2-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]pyridazin-3-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[6-[[8-[(2R)-butan-2-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]pyridazin-3-yl]pyrrolidin-3-ol (CID 58300144) is (3R)-1-[6-[[8-[(2R)-butan-2-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]pyridazin-3-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[6-[[8-[(2R)-butan-2-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]pyridazin-3-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[6-[[8-[(2R)-butan-2-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]pyridazin-3-yl]pyrrolidin-3-ol is CC[C@@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CC[C@@H](O)C4)nn3)nc21.
What is the InChIKey of (3R)-1-[6-[[8-[(2R)-butan-2-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]pyridazin-3-yl]pyrrolidin-3-ol?
The InChIKey is IIIIVBPOQAVFDM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H24N8O/c1-3-13(2)29-17-11-22-8-6-15(17)16-10-23-21(25-20(16)29)24-18-4-5-19(27-26-18)28-9-7-14(30)12-28/h4-6,8,10-11,13-14,30H,3,7,9,12H2,1-2H3,(H,23,24,25,26)/t13-,14-/m1/s1.
What are the key properties of (3R)-1-[6-[[8-[(2R)-butan-2-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]pyridazin-3-yl]pyrrolidin-3-ol?
(3R)-1-[6-[[8-[(2R)-butan-2-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]pyridazin-3-yl]pyrrolidin-3-ol has a molecular weight of 404.48 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-[[8-[(2R)-butan-2-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]pyridazin-3-yl]pyrrolidin-3-ol is sourced from PubChem (CID 58300144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).