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

C22H32N2O2 — CID 140641117

IUPACN-[(9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylcyclohexanecarboxamide
SMILESCN1CCC2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2N(C)C(=O)C1CCCCC1
InChIInChI=1S/C22H32N2O2/c1-22-11-12-23(2)19(13-16-9-10-17(25)14-18(16)22)20(22)24(3)21(26)15-7-5-4-6-8-15/h9-10,14-15,19-20,25H,4-8,11-13H2,1-3H3/t19-,20+,22?/m1/s1
InChIKeyQQCDSNJESGSNNY-MFCMXAAESA-N
MW356.51 g/mol
LogP3.32
Rot. Bonds2

About 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

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 (PubChem CID 140641117) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylcyclohexanecarboxamide
PubChem CID140641117
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC NameN-[(9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylcyclohexanecarboxamide
SMILESCN1CCC2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2N(C)C(=O)C1CCCCC1
InChIInChI=1S/C22H32N2O2/c1-22-11-12-23(2)19(13-16-9-10-17(25)14-18(16)22)20(22)24(3)21(26)15-7-5-4-6-8-15/h9-10,14-15,19-20,25H,4-8,11-13H2,1-3H3/t19-,20+,22?/m1/s1
InChIKeyQQCDSNJESGSNNY-MFCMXAAESA-N
XLogP3.32
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

3-(4-cyanophenyl)-1-[(1R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea
CID 90148761
(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
(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
3-(1,3-benzoxazol-2-yl)-1-[(9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea
CID 140778656
(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
(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
(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-[(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
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
cyclopentyl-[(1R,9R,13S)-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2(7),3,5-trien-10-yl]methanone
CID 70666538
(1S,9R,14R)-1,10,14-trimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol
CID 5493062
(1R,15S)-15-(dimethylamino)-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-4-ol
CID 70637689

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2N(C)C(=O)C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is QQCDSNJESGSNNY-MFCMXAAESA-N. The full InChI is InChI=1S/C22H32N2O2/c1-22-11-12-23(2)19(13-16-9-10-17(25)14-18(16)22)20(22)24(3)21(26)15-7-5-4-6-8-15/h9-10,14-15,19-20,25H,4-8,11-13H2,1-3H3/t19-,20+,22?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 356.51 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140641117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).