(1R,9R,13R)-1-amino-10-(cyclopropylmethyl)-13-[[3-(trifluoromethyl)phenyl]sulfanylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

C23H26F3N3OS — CID 134592212

IUPAC(1R,9R,13R)-1-amino-10-(cyclopropylmethyl)-13-[[3-(trifluoromethyl)phenyl]sulfanylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESN[C@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc31)[C@H]2NSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3N3OS/c24-23(25,26)16-2-1-3-18(11-16)31-28-21-20-10-15-6-7-17(30)12-19(15)22(21,27)8-9-29(20)13-14-4-5-14/h1-3,6-7,11-12,14,20-21,28,30H,4-5,8-10,13,27H2/t20-,21-,22-/m1/s1
InChIKeyORGBGSSOPQFPIQ-YPAWHYETSA-N
MW449.54 g/mol
LogP4.27
Rot. Bonds5

About (1R,9R,13R)-1-amino-10-(cyclopropylmethyl)-13-[[3-(trifluoromethyl)phenyl]sulfanylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

(1R,9R,13R)-1-amino-10-(cyclopropylmethyl)-13-[[3-(trifluoromethyl)phenyl]sulfanylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 134592212) has the molecular formula C23H26F3N3OS and a molecular weight of 449.54 g/mol. Its IUPAC name is (1R,9R,13R)-1-amino-10-(cyclopropylmethyl)-13-[[3-(trifluoromethyl)phenyl]sulfanylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1R,9R,13R)-1-amino-10-(cyclopropylmethyl)-13-[[3-(trifluoromethyl)phenyl]sulfanylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
PubChem CID134592212
Molecular FormulaC23H26F3N3OS
Molecular Weight449.54 g/mol
Exact Mass449.17
IUPAC Name(1R,9R,13R)-1-amino-10-(cyclopropylmethyl)-13-[[3-(trifluoromethyl)phenyl]sulfanylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESN[C@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc31)[C@H]2NSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3N3OS/c24-23(25,26)16-2-1-3-18(11-16)31-28-21-20-10-15-6-7-17(30)12-19(15)22(21,27)8-9-29(20)13-14-4-5-14/h1-3,6-7,11-12,14,20-21,28,30H,4-5,8-10,13,27H2/t20-,21-,22-/m1/s1
InChIKeyORGBGSSOPQFPIQ-YPAWHYETSA-N
XLogP4.27
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,9R,13R)-1-amino-10-(cyclopropylmethyl)-13-[[3-(trifluoromethyl)phenyl]sulfanylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol with MolForge

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Related Compounds

N-[(1R,9R,13S)-10-(cyclopropylmethyl)-4-hydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 90148807
(1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-10-(cyclopropylmethyl)-1-methyl-13-[[3-(trifluoromethyl)phenyl]methylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13S)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-1,10-dimethyl-13-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 159204232
N-[1-amino-10-(cyclopropylmethyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylbenzamide
CID 123608473
(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 23986637
(1S,9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 90123198
(9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 140641080
(1R,9R,10R)-16-(cyclobutylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
CID 15177909
(1S,9S,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;methanesulfonic acid
CID 3056063
2-[(9R,10S)-17-(cyclopropylmethyl)-4-hydroxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetamide
CID 126581598
2-amino-N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]acetamide
CID 72695393
(1S,9R,10R,11S)-17-(cyclobutylmethyl)-11-ethyl-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 22812784
(1S,9R,10S)-17-(cyclopropylmethyl)-4-hydroxy-12-(2-oxopropyl)-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 90222887

Frequently Asked Questions

What is the IUPAC name of (1R,9R,13R)-1-amino-10-(cyclopropylmethyl)-13-[[3-(trifluoromethyl)phenyl]sulfanylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The IUPAC name of (1R,9R,13R)-1-amino-10-(cyclopropylmethyl)-13-[[3-(trifluoromethyl)phenyl]sulfanylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 134592212) is (1R,9R,13R)-1-amino-10-(cyclopropylmethyl)-13-[[3-(trifluoromethyl)phenyl]sulfanylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1R,9R,13R)-1-amino-10-(cyclopropylmethyl)-13-[[3-(trifluoromethyl)phenyl]sulfanylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1R,9R,13R)-1-amino-10-(cyclopropylmethyl)-13-[[3-(trifluoromethyl)phenyl]sulfanylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is N[C@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc31)[C@H]2NSc1cccc(C(F)(F)F)c1.
What is the InChIKey of (1R,9R,13R)-1-amino-10-(cyclopropylmethyl)-13-[[3-(trifluoromethyl)phenyl]sulfanylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The InChIKey is ORGBGSSOPQFPIQ-YPAWHYETSA-N. The full InChI is InChI=1S/C23H26F3N3OS/c24-23(25,26)16-2-1-3-18(11-16)31-28-21-20-10-15-6-7-17(30)12-19(15)22(21,27)8-9-29(20)13-14-4-5-14/h1-3,6-7,11-12,14,20-21,28,30H,4-5,8-10,13,27H2/t20-,21-,22-/m1/s1.
What are the key properties of (1R,9R,13R)-1-amino-10-(cyclopropylmethyl)-13-[[3-(trifluoromethyl)phenyl]sulfanylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
(1R,9R,13R)-1-amino-10-(cyclopropylmethyl)-13-[[3-(trifluoromethyl)phenyl]sulfanylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 449.54 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13R)-1-amino-10-(cyclopropylmethyl)-13-[[3-(trifluoromethyl)phenyl]sulfanylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 134592212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).