trimethyl (3R,10bR)-3-(4-nitro-1,3-dioxoisoindol-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1,6-tricarboxylate

C26H21N3O10 — CID 169095954

IUPACtrimethyl (3R,10bR)-3-(4-nitro-1,3-dioxoisoindol-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1,6-tricarboxylate
SMILESCOC(=O)C1=CN2[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)CC(C(=O)OC)(C(=O)OC)[C@H]2c2ccccc21
InChIInChI=1S/C26H21N3O10/c1-37-23(32)16-12-27-18(28-21(30)15-9-6-10-17(29(35)36)19(15)22(28)31)11-26(24(33)38-2,25(34)39-3)20(27)14-8-5-4-7-13(14)16/h4-10,12,18,20H,11H2,1-3H3/t18-,20-/m1/s1
InChIKeyLNOCGLMLWZENLH-UYAOXDASSA-N
MW535.47 g/mol
LogP1.82
Rot. Bonds5

About trimethyl (3R,10bR)-3-(4-nitro-1,3-dioxoisoindol-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1,6-tricarboxylate

trimethyl (3R,10bR)-3-(4-nitro-1,3-dioxoisoindol-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1,6-tricarboxylate (PubChem CID 169095954) has the molecular formula C26H21N3O10 and a molecular weight of 535.47 g/mol. Its IUPAC name is trimethyl (3R,10bR)-3-(4-nitro-1,3-dioxoisoindol-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1,6-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (3R,10bR)-3-(4-nitro-1,3-dioxoisoindol-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1,6-tricarboxylate
PubChem CID169095954
Molecular FormulaC26H21N3O10
Molecular Weight535.47 g/mol
Exact Mass535.12
IUPAC Nametrimethyl (3R,10bR)-3-(4-nitro-1,3-dioxoisoindol-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1,6-tricarboxylate
SMILESCOC(=O)C1=CN2[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)CC(C(=O)OC)(C(=O)OC)[C@H]2c2ccccc21
InChIInChI=1S/C26H21N3O10/c1-37-23(32)16-12-27-18(28-21(30)15-9-6-10-17(29(35)36)19(15)22(28)31)11-26(24(33)38-2,25(34)39-3)20(27)14-8-5-4-7-13(14)16/h4-10,12,18,20H,11H2,1-3H3/t18-,20-/m1/s1
InChIKeyLNOCGLMLWZENLH-UYAOXDASSA-N
XLogP1.82
TPSA162.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.47
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze trimethyl (3R,10bR)-3-(4-nitro-1,3-dioxoisoindol-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1,6-tricarboxylate 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 trimethyl (3R,10bR)-3-(4-nitro-1,3-dioxoisoindol-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1,6-tricarboxylate?
The IUPAC name of trimethyl (3R,10bR)-3-(4-nitro-1,3-dioxoisoindol-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1,6-tricarboxylate (CID 169095954) is trimethyl (3R,10bR)-3-(4-nitro-1,3-dioxoisoindol-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1,6-tricarboxylate.
What is the SMILES notation for trimethyl (3R,10bR)-3-(4-nitro-1,3-dioxoisoindol-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1,6-tricarboxylate?
The canonical SMILES for trimethyl (3R,10bR)-3-(4-nitro-1,3-dioxoisoindol-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1,6-tricarboxylate is COC(=O)C1=CN2[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)CC(C(=O)OC)(C(=O)OC)[C@H]2c2ccccc21.
What is the InChIKey of trimethyl (3R,10bR)-3-(4-nitro-1,3-dioxoisoindol-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1,6-tricarboxylate?
The InChIKey is LNOCGLMLWZENLH-UYAOXDASSA-N. The full InChI is InChI=1S/C26H21N3O10/c1-37-23(32)16-12-27-18(28-21(30)15-9-6-10-17(29(35)36)19(15)22(28)31)11-26(24(33)38-2,25(34)39-3)20(27)14-8-5-4-7-13(14)16/h4-10,12,18,20H,11H2,1-3H3/t18-,20-/m1/s1.
What are the key properties of trimethyl (3R,10bR)-3-(4-nitro-1,3-dioxoisoindol-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1,6-tricarboxylate?
trimethyl (3R,10bR)-3-(4-nitro-1,3-dioxoisoindol-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1,6-tricarboxylate has a molecular weight of 535.47 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (3R,10bR)-3-(4-nitro-1,3-dioxoisoindol-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1,6-tricarboxylate is sourced from PubChem (CID 169095954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).