2-[(3aR,11aR)-2-benzyl-3a-methyl-5,11-dioxo-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocin-10-yl]-N,N-dimethylacetamide

C24H28N4O3 — CID 95802610

IUPAC2-[(3aR,11aR)-2-benzyl-3a-methyl-5,11-dioxo-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocin-10-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(=O)[C@@H]2CN(Cc3ccccc3)C[C@]2(C)NC(=O)c2ccccc21
InChIInChI=1S/C24H28N4O3/c1-24-16-27(13-17-9-5-4-6-10-17)14-19(24)23(31)28(15-21(29)26(2)3)20-12-8-7-11-18(20)22(30)25-24/h4-12,19H,13-16H2,1-3H3,(H,25,30)/t19-,24-/m0/s1
InChIKeyXITVVWPNBSDALV-CYFREDJKSA-N
MW420.51 g/mol
LogP1.74
Rot. Bonds4

About 2-[(3aR,11aR)-2-benzyl-3a-methyl-5,11-dioxo-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocin-10-yl]-N,N-dimethylacetamide

2-[(3aR,11aR)-2-benzyl-3a-methyl-5,11-dioxo-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocin-10-yl]-N,N-dimethylacetamide (PubChem CID 95802610) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[(3aR,11aR)-2-benzyl-3a-methyl-5,11-dioxo-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocin-10-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3aR,11aR)-2-benzyl-3a-methyl-5,11-dioxo-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocin-10-yl]-N,N-dimethylacetamide
PubChem CID95802610
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name2-[(3aR,11aR)-2-benzyl-3a-methyl-5,11-dioxo-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocin-10-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(=O)[C@@H]2CN(Cc3ccccc3)C[C@]2(C)NC(=O)c2ccccc21
InChIInChI=1S/C24H28N4O3/c1-24-16-27(13-17-9-5-4-6-10-17)14-19(24)23(31)28(15-21(29)26(2)3)20-12-8-7-11-18(20)22(30)25-24/h4-12,19H,13-16H2,1-3H3,(H,25,30)/t19-,24-/m0/s1
InChIKeyXITVVWPNBSDALV-CYFREDJKSA-N
XLogP1.74
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3aR,11aR)-2-benzyl-3a-methyl-5,11-dioxo-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocin-10-yl]-N,N-dimethylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,11aR)-2-benzyl-3a-methyl-5,11-dioxo-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocin-10-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3aR,11aR)-2-benzyl-3a-methyl-5,11-dioxo-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocin-10-yl]-N,N-dimethylacetamide (CID 95802610) is 2-[(3aR,11aR)-2-benzyl-3a-methyl-5,11-dioxo-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocin-10-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3aR,11aR)-2-benzyl-3a-methyl-5,11-dioxo-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocin-10-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3aR,11aR)-2-benzyl-3a-methyl-5,11-dioxo-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocin-10-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1C(=O)[C@@H]2CN(Cc3ccccc3)C[C@]2(C)NC(=O)c2ccccc21.
What is the InChIKey of 2-[(3aR,11aR)-2-benzyl-3a-methyl-5,11-dioxo-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocin-10-yl]-N,N-dimethylacetamide?
The InChIKey is XITVVWPNBSDALV-CYFREDJKSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-24-16-27(13-17-9-5-4-6-10-17)14-19(24)23(31)28(15-21(29)26(2)3)20-12-8-7-11-18(20)22(30)25-24/h4-12,19H,13-16H2,1-3H3,(H,25,30)/t19-,24-/m0/s1.
What are the key properties of 2-[(3aR,11aR)-2-benzyl-3a-methyl-5,11-dioxo-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocin-10-yl]-N,N-dimethylacetamide?
2-[(3aR,11aR)-2-benzyl-3a-methyl-5,11-dioxo-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocin-10-yl]-N,N-dimethylacetamide has a molecular weight of 420.51 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,11aR)-2-benzyl-3a-methyl-5,11-dioxo-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocin-10-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 95802610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).