(9R,10R)-9-hydroxy-10-[[(2R)-pentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

C16H23N3O2 — CID 59827850

IUPAC(9R,10R)-9-hydroxy-10-[[(2R)-pentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESCCC[C@@H](C)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C16H23N3O2/c1-3-5-10(2)17-13-8-9-19-14-11(15(13)20)6-4-7-12(14)18-16(19)21/h4,6-7,10,13,15,17,20H,3,5,8-9H2,1-2H3,(H,18,21)/t10-,13-,15-/m1/s1
InChIKeyMYCZCMUDEILFJF-WDBKCZKBSA-N
MW289.38 g/mol
LogP1.91
Rot. Bonds4

About (9R,10R)-9-hydroxy-10-[[(2R)-pentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

(9R,10R)-9-hydroxy-10-[[(2R)-pentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (PubChem CID 59827850) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (9R,10R)-9-hydroxy-10-[[(2R)-pentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.

Molecular Properties

Compound Name(9R,10R)-9-hydroxy-10-[[(2R)-pentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
PubChem CID59827850
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(9R,10R)-9-hydroxy-10-[[(2R)-pentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESCCC[C@@H](C)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C16H23N3O2/c1-3-5-10(2)17-13-8-9-19-14-11(15(13)20)6-4-7-12(14)18-16(19)21/h4,6-7,10,13,15,17,20H,3,5,8-9H2,1-2H3,(H,18,21)/t10-,13-,15-/m1/s1
InChIKeyMYCZCMUDEILFJF-WDBKCZKBSA-N
XLogP1.91
TPSA70.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (9R,10R)-9-hydroxy-10-[[(2R)-pentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,10R)-9-hydroxy-10-[[(2R)-pentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The IUPAC name of (9R,10R)-9-hydroxy-10-[[(2R)-pentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (CID 59827850) is (9R,10R)-9-hydroxy-10-[[(2R)-pentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.
What is the SMILES notation for (9R,10R)-9-hydroxy-10-[[(2R)-pentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The canonical SMILES for (9R,10R)-9-hydroxy-10-[[(2R)-pentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is CCC[C@@H](C)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O.
What is the InChIKey of (9R,10R)-9-hydroxy-10-[[(2R)-pentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The InChIKey is MYCZCMUDEILFJF-WDBKCZKBSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-3-5-10(2)17-13-8-9-19-14-11(15(13)20)6-4-7-12(14)18-16(19)21/h4,6-7,10,13,15,17,20H,3,5,8-9H2,1-2H3,(H,18,21)/t10-,13-,15-/m1/s1.
What are the key properties of (9R,10R)-9-hydroxy-10-[[(2R)-pentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
(9R,10R)-9-hydroxy-10-[[(2R)-pentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one has a molecular weight of 289.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R)-9-hydroxy-10-[[(2R)-pentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is sourced from PubChem (CID 59827850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).