4-O-ethyl 6-O,7-O-dimethyl (3S,3aR,4R,9aR)-2,3-dibenzyl-1-oxo-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6,7-tricarboxylate

C62H64N4O14 — CID 139090394

IUPAC4-O-ethyl 6-O,7-O-dimethyl (3S,3aR,4R,9aR)-2,3-dibenzyl-1-oxo-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6,7-tricarboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2[C@@H](Cc3cc(C(=O)OC)c(C(=O)OC)n31)C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1.CCOC(=O)[C@H]1[C@@H]2[C@@H](Cc3cc(C(=O)OC)c(C(=O)OC)n31)C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1
InChIInChI=1S/2C31H32N2O7/c2*1-4-40-31(37)27-25-22(16-21-17-23(29(35)38-2)26(33(21)27)30(36)39-3)28(34)32(18-20-13-9-6-10-14-20)24(25)15-19-11-7-5-8-12-19/h2*5-14,17,22,24-25,27H,4,15-16,18H2,1-3H3/t2*22-,24+,25-,27-/m11/s1
InChIKeyGDUYCBCDTYBLIE-NUYDLXDYSA-N
MW1089.21 g/mol
LogP7.22
Rot. Bonds16

About 4-O-ethyl 6-O,7-O-dimethyl (3S,3aR,4R,9aR)-2,3-dibenzyl-1-oxo-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6,7-tricarboxylate

4-O-ethyl 6-O,7-O-dimethyl (3S,3aR,4R,9aR)-2,3-dibenzyl-1-oxo-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6,7-tricarboxylate (PubChem CID 139090394) has the molecular formula C62H64N4O14 and a molecular weight of 1089.21 g/mol. Its IUPAC name is 4-O-ethyl 6-O,7-O-dimethyl (3S,3aR,4R,9aR)-2,3-dibenzyl-1-oxo-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6,7-tricarboxylate.

Molecular Properties

Compound Name4-O-ethyl 6-O,7-O-dimethyl (3S,3aR,4R,9aR)-2,3-dibenzyl-1-oxo-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6,7-tricarboxylate
PubChem CID139090394
Molecular FormulaC62H64N4O14
Molecular Weight1089.21 g/mol
Exact Mass1088.44
IUPAC Name4-O-ethyl 6-O,7-O-dimethyl (3S,3aR,4R,9aR)-2,3-dibenzyl-1-oxo-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6,7-tricarboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2[C@@H](Cc3cc(C(=O)OC)c(C(=O)OC)n31)C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1.CCOC(=O)[C@H]1[C@@H]2[C@@H](Cc3cc(C(=O)OC)c(C(=O)OC)n31)C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1
InChIInChI=1S/2C31H32N2O7/c2*1-4-40-31(37)27-25-22(16-21-17-23(29(35)38-2)26(33(21)27)30(36)39-3)28(34)32(18-20-13-9-6-10-14-20)24(25)15-19-11-7-5-8-12-19/h2*5-14,17,22,24-25,27H,4,15-16,18H2,1-3H3/t2*22-,24+,25-,27-/m11/s1
InChIKeyGDUYCBCDTYBLIE-NUYDLXDYSA-N
XLogP7.22
TPSA208.28 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.21
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-O-ethyl 6-O,7-O-dimethyl (3S,3aR,4R,9aR)-2,3-dibenzyl-1-oxo-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6,7-tricarboxylate with MolForge

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Related Compounds

diethyl (3S,3aR,4R,9aR)-2-benzyl-3-(2-methylpropyl)-1-oxo-7-(trifluoromethyl)-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6-dicarboxylate
CID 134834201
methyl (2R)-1-[6-[(3R)-3-(4-fluorophenyl)-4-methylpentanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidine-2-carboxylate
CID 147428529
ethyl 2-[(2R)-1-[6-[(3S)-3-(4-fluorophenyl)butanoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidin-2-yl]acetate
CID 161659958
4-O-ethyl 6-O,7-O-dimethyl (3S,3aR,4R,9aR)-2,3-dibenzyl-1-oxo-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6,7-tricarboxylate
CID 16127057
diethyl (3S,3aR,4R,9aR)-2-benzyl-1-oxo-7-phenyl-3-propan-2-yl-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6-dicarboxylate
CID 16127058
4-O-ethyl 6-O,7-O-dimethyl (3S,3aR,4R,9aR)-2-benzyl-1-oxo-3-propan-2-yl-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6,7-tricarboxylate
CID 16127136
4-O-ethyl 6-O-methyl (3S,3aR,4R,9aR)-2-benzyl-1-oxo-3-propan-2-yl-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6-dicarboxylate
CID 16127137
(4aR,7aR,8aR)-Dimethyl 8-benzyl-5,7-dioxo-6-phenyl-4a,5,6,7,7a,8-hexahydro-1H,3H-pyrazolo[1,5-a]pyrrolo[3,4-d]pyridine-2,3-dicarboxylate
CID 139192210
2-[1-[4-[2-[6-[bis(2-ethylhexyl)carbamoyl]-4-oxo-3,1-benzoxazin-2-yl]indol-1-yl]butyl]-2,3-dihydroindol-2-yl]-N,N-bis(2-ethylhexyl)-4-oxo-3,1-benzoxazine-6-carboxamide
CID 89150784
benzhydryl 1-carbamoyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylate
CID 89726361
methyl 2-(2-aminoethyl)-1-ethylindole-4-carboxylate;methyl 5-ethyl-1-oxo-3,4-dihydro-2H-pyrido[4,3-b]indole-9-carboxylate;methyl 5-ethyl-1-oxo-2H-pyrido[4,3-b]indole-9-carboxylate;methyl 1-ethyl-2-[(E)-prop-1-enyl]indole-4-carboxylate
CID 91606571
(3S)-1-[8-[(3S)-3-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]-3-phenylpentan-1-one
CID 118946059

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 6-O,7-O-dimethyl (3S,3aR,4R,9aR)-2,3-dibenzyl-1-oxo-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6,7-tricarboxylate?
The IUPAC name of 4-O-ethyl 6-O,7-O-dimethyl (3S,3aR,4R,9aR)-2,3-dibenzyl-1-oxo-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6,7-tricarboxylate (CID 139090394) is 4-O-ethyl 6-O,7-O-dimethyl (3S,3aR,4R,9aR)-2,3-dibenzyl-1-oxo-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6,7-tricarboxylate.
What is the SMILES notation for 4-O-ethyl 6-O,7-O-dimethyl (3S,3aR,4R,9aR)-2,3-dibenzyl-1-oxo-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6,7-tricarboxylate?
The canonical SMILES for 4-O-ethyl 6-O,7-O-dimethyl (3S,3aR,4R,9aR)-2,3-dibenzyl-1-oxo-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6,7-tricarboxylate is CCOC(=O)[C@H]1[C@@H]2[C@@H](Cc3cc(C(=O)OC)c(C(=O)OC)n31)C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1.CCOC(=O)[C@H]1[C@@H]2[C@@H](Cc3cc(C(=O)OC)c(C(=O)OC)n31)C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1.
What is the InChIKey of 4-O-ethyl 6-O,7-O-dimethyl (3S,3aR,4R,9aR)-2,3-dibenzyl-1-oxo-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6,7-tricarboxylate?
The InChIKey is GDUYCBCDTYBLIE-NUYDLXDYSA-N. The full InChI is InChI=1S/2C31H32N2O7/c2*1-4-40-31(37)27-25-22(16-21-17-23(29(35)38-2)26(33(21)27)30(36)39-3)28(34)32(18-20-13-9-6-10-14-20)24(25)15-19-11-7-5-8-12-19/h2*5-14,17,22,24-25,27H,4,15-16,18H2,1-3H3/t2*22-,24+,25-,27-/m11/s1.
What are the key properties of 4-O-ethyl 6-O,7-O-dimethyl (3S,3aR,4R,9aR)-2,3-dibenzyl-1-oxo-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6,7-tricarboxylate?
4-O-ethyl 6-O,7-O-dimethyl (3S,3aR,4R,9aR)-2,3-dibenzyl-1-oxo-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6,7-tricarboxylate has a molecular weight of 1089.21 g/mol, XLogP of 7.22, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 6-O,7-O-dimethyl (3S,3aR,4R,9aR)-2,3-dibenzyl-1-oxo-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6,7-tricarboxylate is sourced from PubChem (CID 139090394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).