N-[(1S,3aS,7aR)-5-(2,2-diphenylacetyl)-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide

C30H33N3O2 — CID 110149897

IUPACN-[(1S,3aS,7aR)-5-(2,2-diphenylacetyl)-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
SMILESCC(=O)N[C@@]12CN(C(=O)C(c3ccccc3)c3ccccc3)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2
InChIInChI=1S/C30H33N3O2/c1-22(34)31-30-20-32(2)28(25-16-10-5-11-17-25)26(30)18-19-33(21-30)29(35)27(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,26-28H,18-21H2,1-2H3,(H,31,34)/t26-,28-,30+/m1/s1
InChIKeyDZRNVAOFFRYBQW-GFKSZRKTSA-N
MW467.61 g/mol
LogP4.23
Rot. Bonds5

About N-[(1S,3aS,7aR)-5-(2,2-diphenylacetyl)-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide

N-[(1S,3aS,7aR)-5-(2,2-diphenylacetyl)-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide (PubChem CID 110149897) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is N-[(1S,3aS,7aR)-5-(2,2-diphenylacetyl)-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,3aS,7aR)-5-(2,2-diphenylacetyl)-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
PubChem CID110149897
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC NameN-[(1S,3aS,7aR)-5-(2,2-diphenylacetyl)-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
SMILESCC(=O)N[C@@]12CN(C(=O)C(c3ccccc3)c3ccccc3)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2
InChIInChI=1S/C30H33N3O2/c1-22(34)31-30-20-32(2)28(25-16-10-5-11-17-25)26(30)18-19-33(21-30)29(35)27(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,26-28H,18-21H2,1-2H3,(H,31,34)/t26-,28-,30+/m1/s1
InChIKeyDZRNVAOFFRYBQW-GFKSZRKTSA-N
XLogP4.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S,3aS,7aR)-5-(2,2-diphenylacetyl)-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3aS,7aR)-5-(2,2-diphenylacetyl)-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The IUPAC name of N-[(1S,3aS,7aR)-5-(2,2-diphenylacetyl)-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide (CID 110149897) is N-[(1S,3aS,7aR)-5-(2,2-diphenylacetyl)-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide.
What is the SMILES notation for N-[(1S,3aS,7aR)-5-(2,2-diphenylacetyl)-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The canonical SMILES for N-[(1S,3aS,7aR)-5-(2,2-diphenylacetyl)-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide is CC(=O)N[C@@]12CN(C(=O)C(c3ccccc3)c3ccccc3)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2.
What is the InChIKey of N-[(1S,3aS,7aR)-5-(2,2-diphenylacetyl)-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The InChIKey is DZRNVAOFFRYBQW-GFKSZRKTSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-22(34)31-30-20-32(2)28(25-16-10-5-11-17-25)26(30)18-19-33(21-30)29(35)27(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,26-28H,18-21H2,1-2H3,(H,31,34)/t26-,28-,30+/m1/s1.
What are the key properties of N-[(1S,3aS,7aR)-5-(2,2-diphenylacetyl)-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide?
N-[(1S,3aS,7aR)-5-(2,2-diphenylacetyl)-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide has a molecular weight of 467.61 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3aS,7aR)-5-(2,2-diphenylacetyl)-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide is sourced from PubChem (CID 110149897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).