6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C37H35Cl2N5O6 — CID 3305187

IUPAC6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)C43)C(c3ccccc3OCCO)C2(Cl)C1=O
InChIInChI=1S/C37H35Cl2N5O6/c1-42(2)23-12-8-21(9-13-23)40-41-22-10-14-24(15-11-22)44-32(46)27-17-16-25-28(30(27)33(44)47)20-36(38)34(48)43(3)35(49)37(36,39)31(25)26-6-4-5-7-29(26)50-19-18-45/h4-16,27-28,30-31,45H,17-20H2,1-3H3/b41-40+
InChIKeyHZLIOCMLDCAZHS-CDJCAARLSA-N
MW716.62 g/mol
LogP5.73
Rot. Bonds8

About 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3305187) has the molecular formula C37H35Cl2N5O6 and a molecular weight of 716.62 g/mol. Its IUPAC name is 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3305187
Molecular FormulaC37H35Cl2N5O6
Molecular Weight716.62 g/mol
Exact Mass715.20
IUPAC Name6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)C43)C(c3ccccc3OCCO)C2(Cl)C1=O
InChIInChI=1S/C37H35Cl2N5O6/c1-42(2)23-12-8-21(9-13-23)40-41-22-10-14-24(15-11-22)44-32(46)27-17-16-25-28(30(27)33(44)47)20-36(38)34(48)43(3)35(49)37(36,39)31(25)26-6-4-5-7-29(26)50-19-18-45/h4-16,27-28,30-31,45H,17-20H2,1-3H3/b41-40+
InChIKeyHZLIOCMLDCAZHS-CDJCAARLSA-N
XLogP5.73
TPSA132.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.62
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647265
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647246
6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5166586
6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4180056
6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4231630
6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4110823
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642515
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644833
6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3664067
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6647262
6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-ethoxy-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3340290
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647206

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3305187) is 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)C43)C(c3ccccc3OCCO)C2(Cl)C1=O.
What is the InChIKey of 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is HZLIOCMLDCAZHS-CDJCAARLSA-N. The full InChI is InChI=1S/C37H35Cl2N5O6/c1-42(2)23-12-8-21(9-13-23)40-41-22-10-14-24(15-11-22)44-32(46)27-17-16-25-28(30(27)33(44)47)20-36(38)34(48)43(3)35(49)37(36,39)31(25)26-6-4-5-7-29(26)50-19-18-45/h4-16,27-28,30-31,45H,17-20H2,1-3H3/b41-40+.
What are the key properties of 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 716.62 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3305187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).