(1R,9R,13R)-13-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

C24H37N3O3S — CID 118507247

IUPAC(1R,9R,13R)-13-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2N(C)CC1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C24H37N3O3S/c1-24-10-13-25(2)22(14-18-4-5-19(28)15-21(18)24)23(24)26(3)16-17-8-11-27(12-9-17)31(29,30)20-6-7-20/h4-5,15,17,20,22-23,28H,6-14,16H2,1-3H3/t22-,23+,24-/m1/s1
InChIKeyXFWDQRQTFZHOMX-TZRRMPRUSA-N
MW447.65 g/mol
LogP2.41
Rot. Bonds5

About (1R,9R,13R)-13-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

(1R,9R,13R)-13-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 118507247) has the molecular formula C24H37N3O3S and a molecular weight of 447.65 g/mol. Its IUPAC name is (1R,9R,13R)-13-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1R,9R,13R)-13-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
PubChem CID118507247
Molecular FormulaC24H37N3O3S
Molecular Weight447.65 g/mol
Exact Mass447.26
IUPAC Name(1R,9R,13R)-13-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2N(C)CC1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C24H37N3O3S/c1-24-10-13-25(2)22(14-18-4-5-19(28)15-21(18)24)23(24)26(3)16-17-8-11-27(12-9-17)31(29,30)20-6-7-20/h4-5,15,17,20,22-23,28H,6-14,16H2,1-3H3/t22-,23+,24-/m1/s1
InChIKeyXFWDQRQTFZHOMX-TZRRMPRUSA-N
XLogP2.41
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.65
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9R,13R)-13-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol with MolForge

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Related Compounds

(1R,9R,13R)-1,10-dimethyl-13-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 118507292
(1S,9R,13R)-13-[(1-benzylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 126665244
(1S,9R,13R)-13-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 126665232
N-[(9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylcyclohexanecarboxamide
CID 140641117
1-[4-[[[(1R,9R,13R)-4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-methylamino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 118507362
(1R,11R)-10-(dimethylamino)-1,9-dimethyl-11-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]tricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-ol
CID 144958138
2,2-dimethyloxirane;(1S,9R,13R)-13-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-4-methoxy-N,1,10-trimethyl-N-(piperidin-4-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine
CID 159183654
N-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 140641115
(1S,13S)-13-ethyl-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 90679076
(1S,9R,13R)-13-[ethyl-[2-(4-methylsulfonylphenyl)ethyl]amino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 126665194
(1S,9S,13S)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
CID 76961759
N-tert-butyl-4-[[[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-methylamino]methyl]piperidine-1-carboxamide;2-isocyanato-2-methylpropane;(1S,9R,13R)-4-methoxy-N,1,10-trimethyl-N-(piperidin-4-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine
CID 160549262

Frequently Asked Questions

What is the IUPAC name of (1R,9R,13R)-13-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The IUPAC name of (1R,9R,13R)-13-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 118507247) is (1R,9R,13R)-13-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1R,9R,13R)-13-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1R,9R,13R)-13-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is CN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2N(C)CC1CCN(S(=O)(=O)C2CC2)CC1.
What is the InChIKey of (1R,9R,13R)-13-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The InChIKey is XFWDQRQTFZHOMX-TZRRMPRUSA-N. The full InChI is InChI=1S/C24H37N3O3S/c1-24-10-13-25(2)22(14-18-4-5-19(28)15-21(18)24)23(24)26(3)16-17-8-11-27(12-9-17)31(29,30)20-6-7-20/h4-5,15,17,20,22-23,28H,6-14,16H2,1-3H3/t22-,23+,24-/m1/s1.
What are the key properties of (1R,9R,13R)-13-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
(1R,9R,13R)-13-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 447.65 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13R)-13-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 118507247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).