N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-2-fluoroaniline;N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-N-(2-fluorophenyl)propanamide

C61H72F2N6O — CID 159276134

IUPACN-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-2-fluoroaniline;N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-N-(2-fluorophenyl)propanamide
SMILESCCC(=O)N(CC12CN(CCc3ccccc3)CCC1CN(Cc1ccccc1)C2)c1ccccc1F.Fc1ccccc1NCC12CN(CCc3ccccc3)CCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C32H38FN3O.C29H34FN3/c1-2-31(37)36(30-16-10-9-15-29(30)33)25-32-23-34(19-17-26-11-5-3-6-12-26)20-18-28(32)22-35(24-32)21-27-13-7-4-8-14-27;30-27-13-7-8-14-28(27)31-21-29-22-32(17-15-24-9-3-1-4-10-24)18-16-26(29)20-33(23-29)19-25-11-5-2-6-12-25/h3-16,28H,2,17-25H2,1H3;1-14,26,31H,15-23H2
InChIKeyKYIGPZYEILWFEK-UHFFFAOYSA-N
MW943.28 g/mol
LogP10.94
Rot. Bonds17

About N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-2-fluoroaniline;N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-N-(2-fluorophenyl)propanamide

N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-2-fluoroaniline;N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-N-(2-fluorophenyl)propanamide (PubChem CID 159276134) has the molecular formula C61H72F2N6O and a molecular weight of 943.28 g/mol. Its IUPAC name is N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-2-fluoroaniline;N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound NameN-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-2-fluoroaniline;N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-N-(2-fluorophenyl)propanamide
PubChem CID159276134
Molecular FormulaC61H72F2N6O
Molecular Weight943.28 g/mol
Exact Mass942.57
IUPAC NameN-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-2-fluoroaniline;N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-N-(2-fluorophenyl)propanamide
SMILESCCC(=O)N(CC12CN(CCc3ccccc3)CCC1CN(Cc1ccccc1)C2)c1ccccc1F.Fc1ccccc1NCC12CN(CCc3ccccc3)CCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C32H38FN3O.C29H34FN3/c1-2-31(37)36(30-16-10-9-15-29(30)33)25-32-23-34(19-17-26-11-5-3-6-12-26)20-18-28(32)22-35(24-32)21-27-13-7-4-8-14-27;30-27-13-7-8-14-28(27)31-21-29-22-32(17-15-24-9-3-1-4-10-24)18-16-26(29)20-33(23-29)19-25-11-5-2-6-12-25/h3-16,28H,2,17-25H2,1H3;1-14,26,31H,15-23H2
InChIKeyKYIGPZYEILWFEK-UHFFFAOYSA-N
XLogP10.94
TPSA45.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.28
LogP ≤ 510.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-2-fluoroaniline;N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-N-(2-fluorophenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-acetyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-N-phenylpropanamide
CID 12043919
N-(2-fluorophenyl)-N-[(3S,4R)-3-hydroxy-1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 54355045
N-(2-fluorophenyl)-N-[(3R,4S)-3-hydroxy-1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 67896242
N-[(3-benzyl-3-azabicyclo[4.1.0]heptan-1-yl)methyl]-N-phenylpropanamide
CID 23449356
tert-butyl 3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate;tert-butyl 3-[(2-fluoro-N-propanoylanilino)methyl]piperidine-1-carboxylate;N-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide;methane;propanoyl chloride
CID 157223947
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 3345
N-[1-[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]ethyl]-N-phenylcyclobutanecarboxamide
CID 22893916
N-phenyl-N-[2-[3-(2-phenylethyl)-1,3-diazinan-1-yl]ethyl]propanamide
CID 3060235
tert-butyl N-[[(1S,5S)-3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl]methyl]carbamate
CID 129391344
ethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 160668171
2-benzyl-6-(2-phenylethyl)-3,4,5,7,8,8a-hexahydro-1H-2,6-naphthyridine-4a-carbaldehyde
CID 142145294
N-[2-methyl-2-[4-(2-phenylethyl)piperazin-1-yl]propyl]-N-phenylpropanamide
CID 126539567

Frequently Asked Questions

What is the IUPAC name of N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-2-fluoroaniline;N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-N-(2-fluorophenyl)propanamide?
The IUPAC name of N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-2-fluoroaniline;N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-N-(2-fluorophenyl)propanamide (CID 159276134) is N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-2-fluoroaniline;N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-2-fluoroaniline;N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-N-(2-fluorophenyl)propanamide?
The canonical SMILES for N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-2-fluoroaniline;N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-N-(2-fluorophenyl)propanamide is CCC(=O)N(CC12CN(CCc3ccccc3)CCC1CN(Cc1ccccc1)C2)c1ccccc1F.Fc1ccccc1NCC12CN(CCc3ccccc3)CCC1CN(Cc1ccccc1)C2.
What is the InChIKey of N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-2-fluoroaniline;N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-N-(2-fluorophenyl)propanamide?
The InChIKey is KYIGPZYEILWFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O.C29H34FN3/c1-2-31(37)36(30-16-10-9-15-29(30)33)25-32-23-34(19-17-26-11-5-3-6-12-26)20-18-28(32)22-35(24-32)21-27-13-7-4-8-14-27;30-27-13-7-8-14-28(27)31-21-29-22-32(17-15-24-9-3-1-4-10-24)18-16-26(29)20-33(23-29)19-25-11-5-2-6-12-25/h3-16,28H,2,17-25H2,1H3;1-14,26,31H,15-23H2.
What are the key properties of N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-2-fluoroaniline;N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-N-(2-fluorophenyl)propanamide?
N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-2-fluoroaniline;N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-N-(2-fluorophenyl)propanamide has a molecular weight of 943.28 g/mol, XLogP of 10.94, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-2-fluoroaniline;N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 159276134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).