methyl (3aR,4R,7S,11cR)-7-(2-methoxy-2-oxoethyl)-4-methyl-1,3-dioxo-2-phenyl-4,5,7,11c-tetrahydro-3aH-pyrrolo[3,4-a]phenanthridine-6-carboxylate

C27H26N2O6 — CID 16759866

IUPACmethyl (3aR,4R,7S,11cR)-7-(2-methoxy-2-oxoethyl)-4-methyl-1,3-dioxo-2-phenyl-4,5,7,11c-tetrahydro-3aH-pyrrolo[3,4-a]phenanthridine-6-carboxylate
SMILESCOC(=O)C[C@H]1c2ccccc2C2=C(C[C@@H](C)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)N1C(=O)OC
InChIInChI=1S/C27H26N2O6/c1-15-13-20-23(24-22(15)25(31)28(26(24)32)16-9-5-4-6-10-16)18-12-8-7-11-17(18)19(14-21(30)34-2)29(20)27(33)35-3/h4-12,15,19,22,24H,13-14H2,1-3H3/t15-,19+,22-,24-/m1/s1
InChIKeyGKDCPXQLSLEVQI-CSPSMCJWSA-N
MW474.51 g/mol
LogP3.93
Rot. Bonds3

About methyl (3aR,4R,7S,11cR)-7-(2-methoxy-2-oxoethyl)-4-methyl-1,3-dioxo-2-phenyl-4,5,7,11c-tetrahydro-3aH-pyrrolo[3,4-a]phenanthridine-6-carboxylate

methyl (3aR,4R,7S,11cR)-7-(2-methoxy-2-oxoethyl)-4-methyl-1,3-dioxo-2-phenyl-4,5,7,11c-tetrahydro-3aH-pyrrolo[3,4-a]phenanthridine-6-carboxylate (PubChem CID 16759866) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is methyl (3aR,4R,7S,11cR)-7-(2-methoxy-2-oxoethyl)-4-methyl-1,3-dioxo-2-phenyl-4,5,7,11c-tetrahydro-3aH-pyrrolo[3,4-a]phenanthridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,7S,11cR)-7-(2-methoxy-2-oxoethyl)-4-methyl-1,3-dioxo-2-phenyl-4,5,7,11c-tetrahydro-3aH-pyrrolo[3,4-a]phenanthridine-6-carboxylate
PubChem CID16759866
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Namemethyl (3aR,4R,7S,11cR)-7-(2-methoxy-2-oxoethyl)-4-methyl-1,3-dioxo-2-phenyl-4,5,7,11c-tetrahydro-3aH-pyrrolo[3,4-a]phenanthridine-6-carboxylate
SMILESCOC(=O)C[C@H]1c2ccccc2C2=C(C[C@@H](C)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)N1C(=O)OC
InChIInChI=1S/C27H26N2O6/c1-15-13-20-23(24-22(15)25(31)28(26(24)32)16-9-5-4-6-10-16)18-12-8-7-11-17(18)19(14-21(30)34-2)29(20)27(33)35-3/h4-12,15,19,22,24H,13-14H2,1-3H3/t15-,19+,22-,24-/m1/s1
InChIKeyGKDCPXQLSLEVQI-CSPSMCJWSA-N
XLogP3.93
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aR,4R,7S,11cR)-7-(2-methoxy-2-oxoethyl)-4-methyl-1,3-dioxo-2-phenyl-4,5,7,11c-tetrahydro-3aH-pyrrolo[3,4-a]phenanthridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,7S,11cR)-7-(2-methoxy-2-oxoethyl)-4-methyl-1,3-dioxo-2-phenyl-4,5,7,11c-tetrahydro-3aH-pyrrolo[3,4-a]phenanthridine-6-carboxylate?
The IUPAC name of methyl (3aR,4R,7S,11cR)-7-(2-methoxy-2-oxoethyl)-4-methyl-1,3-dioxo-2-phenyl-4,5,7,11c-tetrahydro-3aH-pyrrolo[3,4-a]phenanthridine-6-carboxylate (CID 16759866) is methyl (3aR,4R,7S,11cR)-7-(2-methoxy-2-oxoethyl)-4-methyl-1,3-dioxo-2-phenyl-4,5,7,11c-tetrahydro-3aH-pyrrolo[3,4-a]phenanthridine-6-carboxylate.
What is the SMILES notation for methyl (3aR,4R,7S,11cR)-7-(2-methoxy-2-oxoethyl)-4-methyl-1,3-dioxo-2-phenyl-4,5,7,11c-tetrahydro-3aH-pyrrolo[3,4-a]phenanthridine-6-carboxylate?
The canonical SMILES for methyl (3aR,4R,7S,11cR)-7-(2-methoxy-2-oxoethyl)-4-methyl-1,3-dioxo-2-phenyl-4,5,7,11c-tetrahydro-3aH-pyrrolo[3,4-a]phenanthridine-6-carboxylate is COC(=O)C[C@H]1c2ccccc2C2=C(C[C@@H](C)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)N1C(=O)OC.
What is the InChIKey of methyl (3aR,4R,7S,11cR)-7-(2-methoxy-2-oxoethyl)-4-methyl-1,3-dioxo-2-phenyl-4,5,7,11c-tetrahydro-3aH-pyrrolo[3,4-a]phenanthridine-6-carboxylate?
The InChIKey is GKDCPXQLSLEVQI-CSPSMCJWSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-15-13-20-23(24-22(15)25(31)28(26(24)32)16-9-5-4-6-10-16)18-12-8-7-11-17(18)19(14-21(30)34-2)29(20)27(33)35-3/h4-12,15,19,22,24H,13-14H2,1-3H3/t15-,19+,22-,24-/m1/s1.
What are the key properties of methyl (3aR,4R,7S,11cR)-7-(2-methoxy-2-oxoethyl)-4-methyl-1,3-dioxo-2-phenyl-4,5,7,11c-tetrahydro-3aH-pyrrolo[3,4-a]phenanthridine-6-carboxylate?
methyl (3aR,4R,7S,11cR)-7-(2-methoxy-2-oxoethyl)-4-methyl-1,3-dioxo-2-phenyl-4,5,7,11c-tetrahydro-3aH-pyrrolo[3,4-a]phenanthridine-6-carboxylate has a molecular weight of 474.51 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,7S,11cR)-7-(2-methoxy-2-oxoethyl)-4-methyl-1,3-dioxo-2-phenyl-4,5,7,11c-tetrahydro-3aH-pyrrolo[3,4-a]phenanthridine-6-carboxylate is sourced from PubChem (CID 16759866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).