(3R)-1-[6-[(8-pentan-3-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

C22H26N8O — CID 58300038

IUPAC(3R)-1-[6-[(8-pentan-3-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
SMILESCCC(CC)n1c2cnccc2c2cnc(Nc3ccc(N4CC[C@@H](O)C4)nn3)nc21
InChIInChI=1S/C22H26N8O/c1-3-14(4-2)30-18-12-23-9-7-16(18)17-11-24-22(26-21(17)30)25-19-5-6-20(28-27-19)29-10-8-15(31)13-29/h5-7,9,11-12,14-15,31H,3-4,8,10,13H2,1-2H3,(H,24,25,26,27)/t15-/m1/s1
InChIKeyJVKMOGRAZNNCJK-OAHLLOKOSA-N
MW418.51 g/mol
LogP3.45
Rot. Bonds6

About (3R)-1-[6-[(8-pentan-3-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-pentan-3-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 58300038) has the molecular formula C22H26N8O and a molecular weight of 418.51 g/mol. Its IUPAC name is (3R)-1-[6-[(8-pentan-3-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-pentan-3-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 CID58300038
Molecular FormulaC22H26N8O
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC Name(3R)-1-[6-[(8-pentan-3-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
SMILESCCC(CC)n1c2cnccc2c2cnc(Nc3ccc(N4CC[C@@H](O)C4)nn3)nc21
InChIInChI=1S/C22H26N8O/c1-3-14(4-2)30-18-12-23-9-7-16(18)17-11-24-22(26-21(17)30)25-19-5-6-20(28-27-19)29-10-8-15(31)13-29/h5-7,9,11-12,14-15,31H,3-4,8,10,13H2,1-2H3,(H,24,25,26,27)/t15-/m1/s1
InChIKeyJVKMOGRAZNNCJK-OAHLLOKOSA-N
XLogP3.45
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[6-[(8-pentan-3-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-pentan-3-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-pentan-3-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 58300038) is (3R)-1-[6-[(8-pentan-3-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-pentan-3-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-pentan-3-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 CCC(CC)n1c2cnccc2c2cnc(Nc3ccc(N4CC[C@@H](O)C4)nn3)nc21.
What is the InChIKey of (3R)-1-[6-[(8-pentan-3-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 JVKMOGRAZNNCJK-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26N8O/c1-3-14(4-2)30-18-12-23-9-7-16(18)17-11-24-22(26-21(17)30)25-19-5-6-20(28-27-19)29-10-8-15(31)13-29/h5-7,9,11-12,14-15,31H,3-4,8,10,13H2,1-2H3,(H,24,25,26,27)/t15-/m1/s1.
What are the key properties of (3R)-1-[6-[(8-pentan-3-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-pentan-3-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 418.51 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-[(8-pentan-3-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 58300038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).