3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid

C28H23BrCl2N2O7 — CID 6647528

IUPAC3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]3c2c(O)ccc3ccccc23)C1=O
InChIInChI=1S/C28H23BrCl2N2O7/c29-12-33-25(39)27(30)11-17-15(6-7-16-20(17)24(38)32(23(16)37)10-9-19(35)36)22(28(27,31)26(33)40)21-14-4-2-1-3-13(14)5-8-18(21)34/h1-6,8,16-17,20,22,34H,7,9-12H2,(H,35,36)/t16-,17+,20-,22+,27+,28-/m0/s1
InChIKeyMYYIWZIFTGGHIM-BZMYFQCVSA-N
MW650.31 g/mol
LogP3.73
Rot. Bonds5

About 3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid

3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid (PubChem CID 6647528) has the molecular formula C28H23BrCl2N2O7 and a molecular weight of 650.31 g/mol. Its IUPAC name is 3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
PubChem CID6647528
Molecular FormulaC28H23BrCl2N2O7
Molecular Weight650.31 g/mol
Exact Mass648.01
IUPAC Name3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]3c2c(O)ccc3ccccc23)C1=O
InChIInChI=1S/C28H23BrCl2N2O7/c29-12-33-25(39)27(30)11-17-15(6-7-16-20(17)24(38)32(23(16)37)10-9-19(35)36)22(28(27,31)26(33)40)21-14-4-2-1-3-13(14)5-8-18(21)34/h1-6,8,16-17,20,22,34H,7,9-12H2,(H,35,36)/t16-,17+,20-,22+,27+,28-/m0/s1
InChIKeyMYYIWZIFTGGHIM-BZMYFQCVSA-N
XLogP3.73
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.31
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6642057
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6647643
(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647653
3-[8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 4066635
4-[8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 4096112
4-[6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 5075616
3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6642512
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647650
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6643424
4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6642665
6-[8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 4136794
(3aS,6S,6aS,9aR,10aS,10bR)-2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644613

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid?
The IUPAC name of 3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid (CID 6647528) is 3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid is O=C(O)CCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]3c2c(O)ccc3ccccc23)C1=O.
What is the InChIKey of 3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid?
The InChIKey is MYYIWZIFTGGHIM-BZMYFQCVSA-N. The full InChI is InChI=1S/C28H23BrCl2N2O7/c29-12-33-25(39)27(30)11-17-15(6-7-16-20(17)24(38)32(23(16)37)10-9-19(35)36)22(28(27,31)26(33)40)21-14-4-2-1-3-13(14)5-8-18(21)34/h1-6,8,16-17,20,22,34H,7,9-12H2,(H,35,36)/t16-,17+,20-,22+,27+,28-/m0/s1.
What are the key properties of 3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid?
3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid has a molecular weight of 650.31 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid is sourced from PubChem (CID 6647528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).