trimethyl (1R,2S,3S)-1,2,3,12b-tetrahydropyrrolo[1,2-f]phenanthridine-1,2,3-tricarboxylate

C22H21NO6 — CID 71669615

IUPACtrimethyl (1R,2S,3S)-1,2,3,12b-tetrahydropyrrolo[1,2-f]phenanthridine-1,2,3-tricarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)N2c3ccccc3-c3ccccc3C2[C@@H]1C(=O)OC
InChIInChI=1S/C22H21NO6/c1-27-20(24)16-17(21(25)28-2)19(22(26)29-3)23-15-11-7-6-9-13(15)12-8-4-5-10-14(12)18(16)23/h4-11,16-19H,1-3H3/t16-,17+,18?,19+/m1/s1
InChIKeyMDCNUINGWVWWQV-HFIAIYGTSA-N
MW395.41 g/mol
LogP2.35
Rot. Bonds3

About trimethyl (1R,2S,3S)-1,2,3,12b-tetrahydropyrrolo[1,2-f]phenanthridine-1,2,3-tricarboxylate

trimethyl (1R,2S,3S)-1,2,3,12b-tetrahydropyrrolo[1,2-f]phenanthridine-1,2,3-tricarboxylate (PubChem CID 71669615) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is trimethyl (1R,2S,3S)-1,2,3,12b-tetrahydropyrrolo[1,2-f]phenanthridine-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1R,2S,3S)-1,2,3,12b-tetrahydropyrrolo[1,2-f]phenanthridine-1,2,3-tricarboxylate
PubChem CID71669615
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Nametrimethyl (1R,2S,3S)-1,2,3,12b-tetrahydropyrrolo[1,2-f]phenanthridine-1,2,3-tricarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)N2c3ccccc3-c3ccccc3C2[C@@H]1C(=O)OC
InChIInChI=1S/C22H21NO6/c1-27-20(24)16-17(21(25)28-2)19(22(26)29-3)23-15-11-7-6-9-13(15)12-8-4-5-10-14(12)18(16)23/h4-11,16-19H,1-3H3/t16-,17+,18?,19+/m1/s1
InChIKeyMDCNUINGWVWWQV-HFIAIYGTSA-N
XLogP2.35
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl (1R,2S,3S)-1,2,3,12b-tetrahydropyrrolo[1,2-f]phenanthridine-1,2,3-tricarboxylate?
The IUPAC name of trimethyl (1R,2S,3S)-1,2,3,12b-tetrahydropyrrolo[1,2-f]phenanthridine-1,2,3-tricarboxylate (CID 71669615) is trimethyl (1R,2S,3S)-1,2,3,12b-tetrahydropyrrolo[1,2-f]phenanthridine-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl (1R,2S,3S)-1,2,3,12b-tetrahydropyrrolo[1,2-f]phenanthridine-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl (1R,2S,3S)-1,2,3,12b-tetrahydropyrrolo[1,2-f]phenanthridine-1,2,3-tricarboxylate is COC(=O)[C@@H]1[C@@H](C(=O)OC)N2c3ccccc3-c3ccccc3C2[C@@H]1C(=O)OC.
What is the InChIKey of trimethyl (1R,2S,3S)-1,2,3,12b-tetrahydropyrrolo[1,2-f]phenanthridine-1,2,3-tricarboxylate?
The InChIKey is MDCNUINGWVWWQV-HFIAIYGTSA-N. The full InChI is InChI=1S/C22H21NO6/c1-27-20(24)16-17(21(25)28-2)19(22(26)29-3)23-15-11-7-6-9-13(15)12-8-4-5-10-14(12)18(16)23/h4-11,16-19H,1-3H3/t16-,17+,18?,19+/m1/s1.
What are the key properties of trimethyl (1R,2S,3S)-1,2,3,12b-tetrahydropyrrolo[1,2-f]phenanthridine-1,2,3-tricarboxylate?
trimethyl (1R,2S,3S)-1,2,3,12b-tetrahydropyrrolo[1,2-f]phenanthridine-1,2,3-tricarboxylate has a molecular weight of 395.41 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1R,2S,3S)-1,2,3,12b-tetrahydropyrrolo[1,2-f]phenanthridine-1,2,3-tricarboxylate is sourced from PubChem (CID 71669615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).