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

C26H36ClN5O — CID 6603119

IUPACpropan-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
SMILESCC(C)O.CN1CCc2c(c3c(n2C)CCN(C)[C@@H]3c2cccnc2)[C@H]1c1cccnc1.Cl
InChIInChI=1S/C23H27N5.C3H8O.ClH/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;1-3(2)4;/h4-7,10-11,14-15,22-23H,8-9,12-13H2,1-3H3;3-4H,1-2H3;1H/t22-,23-;;/m1../s1
InChIKeyJXKMNWCAFMLSAZ-TVLOEWINSA-N
MW470.06 g/mol
LogP3.78
Rot. Bonds2

About 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

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 (PubChem CID 6603119) has the molecular formula C26H36ClN5O and a molecular weight of 470.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID6603119
Molecular FormulaC26H36ClN5O
Molecular Weight470.06 g/mol
Exact Mass469.26
IUPAC Namepropan-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
SMILESCC(C)O.CN1CCc2c(c3c(n2C)CCN(C)[C@@H]3c2cccnc2)[C@H]1c1cccnc1.Cl
InChIInChI=1S/C23H27N5.C3H8O.ClH/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;1-3(2)4;/h4-7,10-11,14-15,22-23H,8-9,12-13H2,1-3H3;3-4H,1-2H3;1H/t22-,23-;;/m1../s1
InChIKeyJXKMNWCAFMLSAZ-TVLOEWINSA-N
XLogP3.78
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.06
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)O.CN1CCc2c(c3c(n2C)CCN(C)[C@@H]3c2cccnc2)[C@H]1c1cccnc1.Cl.
What is the InChIKey of 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?
The InChIKey is JXKMNWCAFMLSAZ-TVLOEWINSA-N. The full InChI is InChI=1S/C23H27N5.C3H8O.ClH/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;1-3(2)4;/h4-7,10-11,14-15,22-23H,8-9,12-13H2,1-3H3;3-4H,1-2H3;1H/t22-,23-;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 470.06 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6603119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).