(3R)-1-[6-[[8-[(2R)-1-hydroxypropan-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

C20H22N8O2 — CID 58299591

IUPAC(3R)-1-[6-[[8-[(2R)-1-hydroxypropan-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
SMILESC[C@H](CO)n1c2cnccc2c2cnc(Nc3ccc(N4CC[C@@H](O)C4)nn3)nc21
InChIInChI=1S/C20H22N8O2/c1-12(11-29)28-16-9-21-6-4-14(16)15-8-22-20(24-19(15)28)23-17-2-3-18(26-25-17)27-7-5-13(30)10-27/h2-4,6,8-9,12-13,29-30H,5,7,10-11H2,1H3,(H,22,23,24,25)/t12-,13-/m1/s1
InChIKeyBRJXBLIDXJDGAP-CHWSQXEVSA-N
MW406.45 g/mol
LogP1.64
Rot. Bonds5

About (3R)-1-[6-[[8-[(2R)-1-hydroxypropan-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)-1-hydroxypropan-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 58299591) has the molecular formula C20H22N8O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is (3R)-1-[6-[[8-[(2R)-1-hydroxypropan-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)-1-hydroxypropan-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 CID58299591
Molecular FormulaC20H22N8O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name(3R)-1-[6-[[8-[(2R)-1-hydroxypropan-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
SMILESC[C@H](CO)n1c2cnccc2c2cnc(Nc3ccc(N4CC[C@@H](O)C4)nn3)nc21
InChIInChI=1S/C20H22N8O2/c1-12(11-29)28-16-9-21-6-4-14(16)15-8-22-20(24-19(15)28)23-17-2-3-18(26-25-17)27-7-5-13(30)10-27/h2-4,6,8-9,12-13,29-30H,5,7,10-11H2,1H3,(H,22,23,24,25)/t12-,13-/m1/s1
InChIKeyBRJXBLIDXJDGAP-CHWSQXEVSA-N
XLogP1.64
TPSA125.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3R)-1-[6-[[8-[(2R)-1-hydroxypropan-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)-1-hydroxypropan-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)-1-hydroxypropan-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 58299591) is (3R)-1-[6-[[8-[(2R)-1-hydroxypropan-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)-1-hydroxypropan-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)-1-hydroxypropan-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 C[C@H](CO)n1c2cnccc2c2cnc(Nc3ccc(N4CC[C@@H](O)C4)nn3)nc21.
What is the InChIKey of (3R)-1-[6-[[8-[(2R)-1-hydroxypropan-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 BRJXBLIDXJDGAP-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H22N8O2/c1-12(11-29)28-16-9-21-6-4-14(16)15-8-22-20(24-19(15)28)23-17-2-3-18(26-25-17)27-7-5-13(30)10-27/h2-4,6,8-9,12-13,29-30H,5,7,10-11H2,1H3,(H,22,23,24,25)/t12-,13-/m1/s1.
What are the key properties of (3R)-1-[6-[[8-[(2R)-1-hydroxypropan-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)-1-hydroxypropan-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 406.45 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-[[8-[(2R)-1-hydroxypropan-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 58299591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).