(9S,10S)-9-hydroxy-10-((1,2,3-13C3)propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride

C14H20ClN3O2 — CID 171369712

IUPAC(9S,10S)-9-hydroxy-10-((1,2,3-13C3)propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride
SMILESCl.[13CH3][13CH]([13CH3])N[C@H]1CCn2c(=O)[nH]c3cccc(c32)[C@@H]1O
InChIInChI=1S/C14H19N3O2.ClH/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19;/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19);1H/t11-,13-;/m0./s1/i1+1,2+1,8+1;
InChIKeyGIEFXLLRTJNFGT-PJZHGELFSA-N
MW300.76 g/mol
LogP1.56
Rot. Bonds2

About (9S,10S)-9-hydroxy-10-((1,2,3-13C3)propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride

(9S,10S)-9-hydroxy-10-((1,2,3-13C3)propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride (PubChem CID 171369712) has the molecular formula C14H20ClN3O2 and a molecular weight of 300.76 g/mol. Its IUPAC name is (9S,10S)-9-hydroxy-10-((1,2,3-13C3)propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride.

Molecular Properties

Compound Name(9S,10S)-9-hydroxy-10-((1,2,3-13C3)propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride
PubChem CID171369712
Molecular FormulaC14H20ClN3O2
Molecular Weight300.76 g/mol
Exact Mass300.13
IUPAC Name(9S,10S)-9-hydroxy-10-((1,2,3-13C3)propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride
SMILESCl.[13CH3][13CH]([13CH3])N[C@H]1CCn2c(=O)[nH]c3cccc(c32)[C@@H]1O
InChIInChI=1S/C14H19N3O2.ClH/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19;/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19);1H/t11-,13-;/m0./s1/i1+1,2+1,8+1;
InChIKeyGIEFXLLRTJNFGT-PJZHGELFSA-N
XLogP1.56
TPSA70.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (9S,10S)-9-hydroxy-10-((1,2,3-13C3)propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,10S)-9-hydroxy-10-((1,2,3-13C3)propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride?
The IUPAC name of (9S,10S)-9-hydroxy-10-((1,2,3-13C3)propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride (CID 171369712) is (9S,10S)-9-hydroxy-10-((1,2,3-13C3)propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride.
What is the SMILES notation for (9S,10S)-9-hydroxy-10-((1,2,3-13C3)propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride?
The canonical SMILES for (9S,10S)-9-hydroxy-10-((1,2,3-13C3)propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride is Cl.[13CH3][13CH]([13CH3])N[C@H]1CCn2c(=O)[nH]c3cccc(c32)[C@@H]1O.
What is the InChIKey of (9S,10S)-9-hydroxy-10-((1,2,3-13C3)propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride?
The InChIKey is GIEFXLLRTJNFGT-PJZHGELFSA-N. The full InChI is InChI=1S/C14H19N3O2.ClH/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19;/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19);1H/t11-,13-;/m0./s1/i1+1,2+1,8+1;.
What are the key properties of (9S,10S)-9-hydroxy-10-((1,2,3-13C3)propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride?
(9S,10S)-9-hydroxy-10-((1,2,3-13C3)propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride has a molecular weight of 300.76 g/mol, XLogP of 1.56, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10S)-9-hydroxy-10-((1,2,3-13C3)propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride is sourced from PubChem (CID 171369712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).