6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C32H29Cl2N5O9 — CID 3624083

IUPAC6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESC=CCc1cccc(C2C3=CCC4C(=O)N(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)c1O
InChIInChI=1S/C32H29Cl2N5O9/c1-5-7-15-8-6-9-19(26(15)40)24-17-10-11-18-23(20(17)14-31(33)29(43)36(4)30(44)32(24,31)34)28(42)37(27(18)41)16-12-21(38(45)46)25(35(2)3)22(13-16)39(47)48/h5-6,8-10,12-13,18,20,23-24,40H,1,7,11,14H2,2-4H3
InChIKeyPWSQPRIHRRMOFB-UHFFFAOYSA-N
MW698.52 g/mol
LogP4.20
Rot. Bonds7

About 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3624083) has the molecular formula C32H29Cl2N5O9 and a molecular weight of 698.52 g/mol. Its IUPAC name is 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-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-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3624083
Molecular FormulaC32H29Cl2N5O9
Molecular Weight698.52 g/mol
Exact Mass697.13
IUPAC Name6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESC=CCc1cccc(C2C3=CCC4C(=O)N(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)c1O
InChIInChI=1S/C32H29Cl2N5O9/c1-5-7-15-8-6-9-19(26(15)40)24-17-10-11-18-23(20(17)14-31(33)29(43)36(4)30(44)32(24,31)34)28(42)37(27(18)41)16-12-21(38(45)46)25(35(2)3)22(13-16)39(47)48/h5-6,8-10,12-13,18,20,23-24,40H,1,7,11,14H2,2-4H3
InChIKeyPWSQPRIHRRMOFB-UHFFFAOYSA-N
XLogP4.20
TPSA184.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5254550
6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4172346
6a,9a-dichloro-2-(4-ethenylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5044839
(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644673
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644065
[3-[6a,9a-dichloro-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 5202016
2,8-bis[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3621588
6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-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 4139450
6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4208411
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642583
8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4517504
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-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 6642621

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-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-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3624083) is 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-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-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-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-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C=CCc1cccc(C2C3=CCC4C(=O)N(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)c1O.
What is the InChIKey of 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is PWSQPRIHRRMOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N5O9/c1-5-7-15-8-6-9-19(26(15)40)24-17-10-11-18-23(20(17)14-31(33)29(43)36(4)30(44)32(24,31)34)28(42)37(27(18)41)16-12-21(38(45)46)25(35(2)3)22(13-16)39(47)48/h5-6,8-10,12-13,18,20,23-24,40H,1,7,11,14H2,2-4H3.
What are the key properties of 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 698.52 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3624083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).