(6aS)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-3-(3-iodopropoxy)-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-2-methoxy-3-phenylmethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;1,3-diiodopropane;7-methoxy-6-phenylmethoxy-4H-isochromene-1,3-dione;(2S)-pyrrolidine-2-carboxylic acid

C77H85I3N4O19 — CID 162177215

IUPAC(6aS)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-3-(3-iodopropoxy)-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-2-methoxy-3-phenylmethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;1,3-diiodopropane;7-methoxy-6-phenylmethoxy-4H-isochromene-1,3-dione;(2S)-pyrrolidine-2-carboxylic acid
SMILESCOc1cc2c(cc1O)CC(=O)[C@@H]1CCCN1C2=O.COc1cc2c(cc1OCCCI)CC(=O)[C@@H]1CCCN1C2=O.COc1cc2c(cc1OCc1ccccc1)CC(=O)OC2=O.COc1cc2c(cc1OCc1ccccc1)CC(=O)[C@@H]1CCCN1C2=O.ICCCI.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C21H21NO4.C17H20INO4.C17H14O5.C14H15NO4.C5H9NO2.C3H6I2/c1-25-19-12-16-15(10-18(23)17-8-5-9-22(17)21(16)24)11-20(19)26-13-14-6-3-2-4-7-14;1-22-15-10-12-11(9-16(15)23-7-3-5-18)8-14(20)13-4-2-6-19(13)17(12)21;1-20-14-9-13-12(8-16(18)22-17(13)19)7-15(14)21-10-11-5-3-2-4-6-11;1-19-13-7-9-8(6-12(13)17)5-11(16)10-3-2-4-15(10)14(9)18;7-5(8)4-2-1-3-6-4;4-2-1-3-5/h2-4,6-7,11-12,17H,5,8-10,13H2,1H3;9-10,13H,2-8H2,1H3;2-7,9H,8,10H2,1H3;6-7,10,17H,2-5H2,1H3;4,6H,1-3H2,(H,7,8);1-3H2/t17-;13-;;10-;4-;/m00.00./s1
InChIKeyZONSRYIBQKUYBN-NVJNDMNJSA-N
MW1751.25 g/mol
LogP11.35
Rot. Bonds17

About (6aS)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-3-(3-iodopropoxy)-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-2-methoxy-3-phenylmethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;1,3-diiodopropane;7-methoxy-6-phenylmethoxy-4H-isochromene-1,3-dione;(2S)-pyrrolidine-2-carboxylic acid

(6aS)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-3-(3-iodopropoxy)-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-2-methoxy-3-phenylmethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;1,3-diiodopropane;7-methoxy-6-phenylmethoxy-4H-isochromene-1,3-dione;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 162177215) has the molecular formula C77H85I3N4O19 and a molecular weight of 1751.25 g/mol. Its IUPAC name is (6aS)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-3-(3-iodopropoxy)-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-2-methoxy-3-phenylmethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;1,3-diiodopropane;7-methoxy-6-phenylmethoxy-4H-isochromene-1,3-dione;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(6aS)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-3-(3-iodopropoxy)-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-2-methoxy-3-phenylmethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;1,3-diiodopropane;7-methoxy-6-phenylmethoxy-4H-isochromene-1,3-dione;(2S)-pyrrolidine-2-carboxylic acid
PubChem CID162177215
Molecular FormulaC77H85I3N4O19
Molecular Weight1751.25 g/mol
Exact Mass1750.29
IUPAC Name(6aS)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-3-(3-iodopropoxy)-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-2-methoxy-3-phenylmethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;1,3-diiodopropane;7-methoxy-6-phenylmethoxy-4H-isochromene-1,3-dione;(2S)-pyrrolidine-2-carboxylic acid
SMILESCOc1cc2c(cc1O)CC(=O)[C@@H]1CCCN1C2=O.COc1cc2c(cc1OCCCI)CC(=O)[C@@H]1CCCN1C2=O.COc1cc2c(cc1OCc1ccccc1)CC(=O)OC2=O.COc1cc2c(cc1OCc1ccccc1)CC(=O)[C@@H]1CCCN1C2=O.ICCCI.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C21H21NO4.C17H20INO4.C17H14O5.C14H15NO4.C5H9NO2.C3H6I2/c1-25-19-12-16-15(10-18(23)17-8-5-9-22(17)21(16)24)11-20(19)26-13-14-6-3-2-4-7-14;1-22-15-10-12-11(9-16(15)23-7-3-5-18)8-14(20)13-4-2-6-19(13)17(12)21;1-20-14-9-13-12(8-16(18)22-17(13)19)7-15(14)21-10-11-5-3-2-4-6-11;1-19-13-7-9-8(6-12(13)17)5-11(16)10-3-2-4-15(10)14(9)18;7-5(8)4-2-1-3-6-4;4-2-1-3-5/h2-4,6-7,11-12,17H,5,8-10,13H2,1H3;9-10,13H,2-8H2,1H3;2-7,9H,8,10H2,1H3;6-7,10,17H,2-5H2,1H3;4,6H,1-3H2,(H,7,8);1-3H2/t17-;13-;;10-;4-;/m00.00./s1
InChIKeyZONSRYIBQKUYBN-NVJNDMNJSA-N
XLogP11.35
TPSA289.68 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001751.25
LogP ≤ 511.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (6aS)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-3-(3-iodopropoxy)-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-2-methoxy-3-phenylmethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;1,3-diiodopropane;7-methoxy-6-phenylmethoxy-4H-isochromene-1,3-dione;(2S)-pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

4-[[(6aS)-2-methoxy-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepin-3-yl]oxy]butanoic acid
CID 158886662
3-methoxy-2-phenylmethoxy-7,12,12a,14-tetrahydroisoquinolino[2,3-b][2]benzazepine-5,13-dione
CID 152917183
3-(5-methoxy-3-oxo-6-phenylmethoxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342515
(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepine-6,12-dione
CID 158156801
7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 15296734
6,7-dimethoxy-2-[1-[3-(4-phenylmethoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one
CID 10864385
(12aS)-9-hydroxy-8-methoxy-12a,13-dihydro-11H-indolo[1,2-b][2]benzazepine-6,12-dione
CID 158535895
(13aR)-3,11-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol
CID 129027030
tert-butyl (6aS)-2-methoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 146510736
3-methoxy-2-phenylmethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 14676205
5-oxo-2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid
CID 19841246
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-3-(3-iodopropoxy)-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-2-methoxy-3-phenylmethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;1,3-diiodopropane;7-methoxy-6-phenylmethoxy-4H-isochromene-1,3-dione;(2S)-pyrrolidine-2-carboxylic acid?
The IUPAC name of (6aS)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-3-(3-iodopropoxy)-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-2-methoxy-3-phenylmethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;1,3-diiodopropane;7-methoxy-6-phenylmethoxy-4H-isochromene-1,3-dione;(2S)-pyrrolidine-2-carboxylic acid (CID 162177215) is (6aS)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-3-(3-iodopropoxy)-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-2-methoxy-3-phenylmethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;1,3-diiodopropane;7-methoxy-6-phenylmethoxy-4H-isochromene-1,3-dione;(2S)-pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (6aS)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-3-(3-iodopropoxy)-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-2-methoxy-3-phenylmethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;1,3-diiodopropane;7-methoxy-6-phenylmethoxy-4H-isochromene-1,3-dione;(2S)-pyrrolidine-2-carboxylic acid?
The canonical SMILES for (6aS)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-3-(3-iodopropoxy)-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-2-methoxy-3-phenylmethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;1,3-diiodopropane;7-methoxy-6-phenylmethoxy-4H-isochromene-1,3-dione;(2S)-pyrrolidine-2-carboxylic acid is COc1cc2c(cc1O)CC(=O)[C@@H]1CCCN1C2=O.COc1cc2c(cc1OCCCI)CC(=O)[C@@H]1CCCN1C2=O.COc1cc2c(cc1OCc1ccccc1)CC(=O)OC2=O.COc1cc2c(cc1OCc1ccccc1)CC(=O)[C@@H]1CCCN1C2=O.ICCCI.O=C(O)[C@@H]1CCCN1.
What is the InChIKey of (6aS)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-3-(3-iodopropoxy)-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-2-methoxy-3-phenylmethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;1,3-diiodopropane;7-methoxy-6-phenylmethoxy-4H-isochromene-1,3-dione;(2S)-pyrrolidine-2-carboxylic acid?
The InChIKey is ZONSRYIBQKUYBN-NVJNDMNJSA-N. The full InChI is InChI=1S/C21H21NO4.C17H20INO4.C17H14O5.C14H15NO4.C5H9NO2.C3H6I2/c1-25-19-12-16-15(10-18(23)17-8-5-9-22(17)21(16)24)11-20(19)26-13-14-6-3-2-4-7-14;1-22-15-10-12-11(9-16(15)23-7-3-5-18)8-14(20)13-4-2-6-19(13)17(12)21;1-20-14-9-13-12(8-16(18)22-17(13)19)7-15(14)21-10-11-5-3-2-4-6-11;1-19-13-7-9-8(6-12(13)17)5-11(16)10-3-2-4-15(10)14(9)18;7-5(8)4-2-1-3-6-4;4-2-1-3-5/h2-4,6-7,11-12,17H,5,8-10,13H2,1H3;9-10,13H,2-8H2,1H3;2-7,9H,8,10H2,1H3;6-7,10,17H,2-5H2,1H3;4,6H,1-3H2,(H,7,8);1-3H2/t17-;13-;;10-;4-;/m00.00./s1.
What are the key properties of (6aS)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-3-(3-iodopropoxy)-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-2-methoxy-3-phenylmethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;1,3-diiodopropane;7-methoxy-6-phenylmethoxy-4H-isochromene-1,3-dione;(2S)-pyrrolidine-2-carboxylic acid?
(6aS)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-3-(3-iodopropoxy)-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-2-methoxy-3-phenylmethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;1,3-diiodopropane;7-methoxy-6-phenylmethoxy-4H-isochromene-1,3-dione;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 1751.25 g/mol, XLogP of 11.35, 17 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-3-(3-iodopropoxy)-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;(6aS)-2-methoxy-3-phenylmethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-6,11-dione;1,3-diiodopropane;7-methoxy-6-phenylmethoxy-4H-isochromene-1,3-dione;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 162177215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).