(9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide

C24H31N3O — CID 140778671

IUPAC(9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
SMILESCN1CCC2(C)c3cc(C(N)=O)ccc3C[C@@H]1[C@@H]2N(C)CCc1ccccc1
InChIInChI=1S/C24H31N3O/c1-24-12-14-26(2)21(16-18-9-10-19(23(25)28)15-20(18)24)22(24)27(3)13-11-17-7-5-4-6-8-17/h4-10,15,21-22H,11-14,16H2,1-3H3,(H2,25,28)/t21-,22+,24?/m1/s1
InChIKeyRTJYCSXGPYLRLS-BVQDOMOSSA-N
MW377.53 g/mol
LogP2.85
Rot. Bonds5

About (9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide

(9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (PubChem CID 140778671) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is (9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name(9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
PubChem CID140778671
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name(9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
SMILESCN1CCC2(C)c3cc(C(N)=O)ccc3C[C@@H]1[C@@H]2N(C)CCc1ccccc1
InChIInChI=1S/C24H31N3O/c1-24-12-14-26(2)21(16-18-9-10-19(23(25)28)15-20(18)24)22(24)27(3)13-11-17-7-5-4-6-8-17/h4-10,15,21-22H,11-14,16H2,1-3H3,(H2,25,28)/t21-,22+,24?/m1/s1
InChIKeyRTJYCSXGPYLRLS-BVQDOMOSSA-N
XLogP2.85
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide with MolForge

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Related Compounds

(1R,9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 118507302
13-[(4-cyanophenyl)carbamoyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 123418564
4-methyl-3-[(2R,3R)-1,2,4-trimethyl-3-[methyl-(2-phenylacetyl)amino]piperidin-4-yl]benzamide
CID 144958223
(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,13R)-1,13-dimethyl-10-(3-methylbutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 129151292
(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
(1R,9R,13S)-1,10-dimethyl-13-(3-phenylpropylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 118507351
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
(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
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
N-(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)-1-phenylmethanesulfonamide
CID 123171932
(1R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 6400545

Frequently Asked Questions

What is the IUPAC name of (9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The IUPAC name of (9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (CID 140778671) is (9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.
What is the SMILES notation for (9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The canonical SMILES for (9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is CN1CCC2(C)c3cc(C(N)=O)ccc3C[C@@H]1[C@@H]2N(C)CCc1ccccc1.
What is the InChIKey of (9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The InChIKey is RTJYCSXGPYLRLS-BVQDOMOSSA-N. The full InChI is InChI=1S/C24H31N3O/c1-24-12-14-26(2)21(16-18-9-10-19(23(25)28)15-20(18)24)22(24)27(3)13-11-17-7-5-4-6-8-17/h4-10,15,21-22H,11-14,16H2,1-3H3,(H2,25,28)/t21-,22+,24?/m1/s1.
What are the key properties of (9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
(9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide has a molecular weight of 377.53 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-1,10-dimethyl-13-[methyl(2-phenylethyl)amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 140778671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).