3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-isoquinolin-5-ylpropanamide

C26H29N3O2 — CID 127046954

IUPAC3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-isoquinolin-5-ylpropanamide
SMILESC[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1cccc2cnccc12
InChIInChI=1S/C26H29N3O2/c1-17-24-14-18-6-7-20(30)15-22(18)26(17,2)10-13-29(24)12-9-25(31)28-23-5-3-4-19-16-27-11-8-21(19)23/h3-8,11,15-17,24,30H,9-10,12-14H2,1-2H3,(H,28,31)/t17-,24+,26+/m0/s1
InChIKeyJKBQIULERLAVIF-BQVXCWBNSA-N
MW415.54 g/mol
LogP4.49
Rot. Bonds4

About 3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-isoquinolin-5-ylpropanamide

3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-isoquinolin-5-ylpropanamide (PubChem CID 127046954) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-isoquinolin-5-ylpropanamide.

Molecular Properties

Compound Name3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-isoquinolin-5-ylpropanamide
PubChem CID127046954
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-isoquinolin-5-ylpropanamide
SMILESC[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1cccc2cnccc12
InChIInChI=1S/C26H29N3O2/c1-17-24-14-18-6-7-20(30)15-22(18)26(17,2)10-13-29(24)12-9-25(31)28-23-5-3-4-19-16-27-11-8-21(19)23/h3-8,11,15-17,24,30H,9-10,12-14H2,1-2H3,(H,28,31)/t17-,24+,26+/m0/s1
InChIKeyJKBQIULERLAVIF-BQVXCWBNSA-N
XLogP4.49
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-isoquinolin-5-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-isoquinolin-5-ylpropanamide?
The IUPAC name of 3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-isoquinolin-5-ylpropanamide (CID 127046954) is 3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-isoquinolin-5-ylpropanamide.
What is the SMILES notation for 3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-isoquinolin-5-ylpropanamide?
The canonical SMILES for 3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-isoquinolin-5-ylpropanamide is C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1cccc2cnccc12.
What is the InChIKey of 3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-isoquinolin-5-ylpropanamide?
The InChIKey is JKBQIULERLAVIF-BQVXCWBNSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-17-24-14-18-6-7-20(30)15-22(18)26(17,2)10-13-29(24)12-9-25(31)28-23-5-3-4-19-16-27-11-8-21(19)23/h3-8,11,15-17,24,30H,9-10,12-14H2,1-2H3,(H,28,31)/t17-,24+,26+/m0/s1.
What are the key properties of 3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-isoquinolin-5-ylpropanamide?
3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-isoquinolin-5-ylpropanamide has a molecular weight of 415.54 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-isoquinolin-5-ylpropanamide is sourced from PubChem (CID 127046954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).