(9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;(9S,10S)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;dihydrochloride

C28H40Cl2N6O4 — CID 76966266

IUPAC(9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;(9S,10S)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;dihydrochloride
SMILESCC(C)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O.CC(C)N[C@H]1CCn2c(=O)[nH]c3cccc(c32)[C@@H]1O.Cl.Cl
InChIInChI=1S/2C14H19N3O2.2ClH/c2*1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19;;/h2*3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19);2*1H/t2*11-,13-;;/m10../s1
InChIKeyRBSZDEACKAYBSL-KCAIZKSWSA-N
MW595.57 g/mol
LogP3.11
Rot. Bonds4

About (9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;(9S,10S)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;dihydrochloride

(9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;(9S,10S)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;dihydrochloride (PubChem CID 76966266) has the molecular formula C28H40Cl2N6O4 and a molecular weight of 595.57 g/mol. Its IUPAC name is (9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;(9S,10S)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;dihydrochloride.

Molecular Properties

Compound Name(9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;(9S,10S)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;dihydrochloride
PubChem CID76966266
Molecular FormulaC28H40Cl2N6O4
Molecular Weight595.57 g/mol
Exact Mass594.25
IUPAC Name(9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;(9S,10S)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;dihydrochloride
SMILESCC(C)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O.CC(C)N[C@H]1CCn2c(=O)[nH]c3cccc(c32)[C@@H]1O.Cl.Cl
InChIInChI=1S/2C14H19N3O2.2ClH/c2*1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19;;/h2*3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19);2*1H/t2*11-,13-;;/m10../s1
InChIKeyRBSZDEACKAYBSL-KCAIZKSWSA-N
XLogP3.11
TPSA140.10 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.57
LogP ≤ 53.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;(9S,10S)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;(9S,10S)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;dihydrochloride?
The IUPAC name of (9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;(9S,10S)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;dihydrochloride (CID 76966266) is (9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;(9S,10S)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;dihydrochloride.
What is the SMILES notation for (9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;(9S,10S)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;dihydrochloride?
The canonical SMILES for (9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;(9S,10S)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;dihydrochloride is CC(C)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O.CC(C)N[C@H]1CCn2c(=O)[nH]c3cccc(c32)[C@@H]1O.Cl.Cl.
What is the InChIKey of (9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;(9S,10S)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;dihydrochloride?
The InChIKey is RBSZDEACKAYBSL-KCAIZKSWSA-N. The full InChI is InChI=1S/2C14H19N3O2.2ClH/c2*1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19;;/h2*3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19);2*1H/t2*11-,13-;;/m10../s1.
What are the key properties of (9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;(9S,10S)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;dihydrochloride?
(9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;(9S,10S)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;dihydrochloride has a molecular weight of 595.57 g/mol, XLogP of 3.11, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;(9S,10S)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;dihydrochloride is sourced from PubChem (CID 76966266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).