(3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene;dihydrochloride

C23H29Cl2N5 — CID 56763486

IUPAC(3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene;dihydrochloride
SMILESCN1CCc2c(c3c(n2C)CCN(C)[C@@H]3c2cccnc2)[C@H]1c1cccnc1.Cl.Cl
InChIInChI=1S/C23H27N5.2ClH/c1-26-12-8-18-20(22(26)16-6-4-10-24-14-16)21-19(28(18)3)9-13-27(2)23(21)17-7-5-11-25-15-17;;/h4-7,10-11,14-15,22-23H,8-9,12-13H2,1-3H3;2*1H/t22-,23-;;/m1../s1
InChIKeyIDSZICLUOPZMKB-TVLOEWINSA-N
MW446.43 g/mol
LogP3.81
Rot. Bonds2

About (3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene;dihydrochloride

(3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene;dihydrochloride (PubChem CID 56763486) has the molecular formula C23H29Cl2N5 and a molecular weight of 446.43 g/mol. Its IUPAC name is (3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene;dihydrochloride.

Molecular Properties

Compound Name(3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene;dihydrochloride
PubChem CID56763486
Molecular FormulaC23H29Cl2N5
Molecular Weight446.43 g/mol
Exact Mass445.18
IUPAC Name(3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene;dihydrochloride
SMILESCN1CCc2c(c3c(n2C)CCN(C)[C@@H]3c2cccnc2)[C@H]1c1cccnc1.Cl.Cl
InChIInChI=1S/C23H27N5.2ClH/c1-26-12-8-18-20(22(26)16-6-4-10-24-14-16)21-19(28(18)3)9-13-27(2)23(21)17-7-5-11-25-15-17;;/h4-7,10-11,14-15,22-23H,8-9,12-13H2,1-3H3;2*1H/t22-,23-;;/m1../s1
InChIKeyIDSZICLUOPZMKB-TVLOEWINSA-N
XLogP3.81
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene;dihydrochloride with MolForge

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Related Compounds

4,8,12-trimethyl-3,13-dipyridin-3-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene
CID 3755554
propan-2-ol;(3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene;hydrochloride
CID 6603119
(3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-8-aza-4,12-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene
CID 1419514
4,8,12-trimethyl-3,13-dipyridin-3-yl-8-aza-4,12-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene
CID 4537986
3-(1-methyl(115N)azolidin-2-yl)pyridine
CID 11126596
hydron;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 158783488
3-(1-methylpyrrolidin-2-yl)pyridine;zinc
CID 67468212
CID 159245541
CID 159245541
ethane;3-(1-methylpyrrolidin-2-yl)pyridine
CID 144528341
methanol;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 174330723
zinc;3-(1-methylpyrrolidin-2-yl)pyridine;oxygen(2-)
CID 157051312
3-(1,3,3-trimethylpyrrolidin-2-yl)pyridine
CID 13292849

Frequently Asked Questions

What is the IUPAC name of (3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene;dihydrochloride?
The IUPAC name of (3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene;dihydrochloride (CID 56763486) is (3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene;dihydrochloride.
What is the SMILES notation for (3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene;dihydrochloride?
The canonical SMILES for (3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene;dihydrochloride is CN1CCc2c(c3c(n2C)CCN(C)[C@@H]3c2cccnc2)[C@H]1c1cccnc1.Cl.Cl.
What is the InChIKey of (3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene;dihydrochloride?
The InChIKey is IDSZICLUOPZMKB-TVLOEWINSA-N. The full InChI is InChI=1S/C23H27N5.2ClH/c1-26-12-8-18-20(22(26)16-6-4-10-24-14-16)21-19(28(18)3)9-13-27(2)23(21)17-7-5-11-25-15-17;;/h4-7,10-11,14-15,22-23H,8-9,12-13H2,1-3H3;2*1H/t22-,23-;;/m1../s1.
What are the key properties of (3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene;dihydrochloride?
(3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene;dihydrochloride has a molecular weight of 446.43 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,13R)-4,8,12-trimethyl-3,13-dipyridin-3-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene;dihydrochloride is sourced from PubChem (CID 56763486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).