3-[(2Z)-2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-8-[(Z)-[(3-oxo-4H-quinoxalin-2-yl)hydrazinylidene]methyl]-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one

C46H42N8O8 — CID 136818066

IUPAC3-[(2Z)-2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-8-[(Z)-[(3-oxo-4H-quinoxalin-2-yl)hydrazinylidene]methyl]-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one
SMILESCc1cc2c(C(C)C)c(O)c(O)c(/C=N\Nc3nc4ccccc4[nH]c3=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N\Nc3nc4ccccc4[nH]c3=O)c2c1O
InChIInChI=1S/C46H42N8O8/c1-19(2)31-23-15-21(5)33(39(57)35(23)25(37(55)41(31)59)17-47-53-43-45(61)51-29-13-9-7-11-27(29)49-43)34-22(6)16-24-32(20(3)4)42(60)38(56)26(36(24)40(34)58)18-48-54-44-46(62)52-30-14-10-8-12-28(30)50-44/h7-20,55-60H,1-6H3,(H,49,53)(H,50,54)(H,51,61)(H,52,62)/b47-17-,48-18-
InChIKeyYIWQXEVRVZJMFJ-VKQNSEAOSA-N
MW834.89 g/mol
LogP8.12
Rot. Bonds9

About 3-[(2Z)-2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-8-[(Z)-[(3-oxo-4H-quinoxalin-2-yl)hydrazinylidene]methyl]-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one

3-[(2Z)-2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-8-[(Z)-[(3-oxo-4H-quinoxalin-2-yl)hydrazinylidene]methyl]-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one (PubChem CID 136818066) has the molecular formula C46H42N8O8 and a molecular weight of 834.89 g/mol. Its IUPAC name is 3-[(2Z)-2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-8-[(Z)-[(3-oxo-4H-quinoxalin-2-yl)hydrazinylidene]methyl]-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(2Z)-2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-8-[(Z)-[(3-oxo-4H-quinoxalin-2-yl)hydrazinylidene]methyl]-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one
PubChem CID136818066
Molecular FormulaC46H42N8O8
Molecular Weight834.89 g/mol
Exact Mass834.31
IUPAC Name3-[(2Z)-2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-8-[(Z)-[(3-oxo-4H-quinoxalin-2-yl)hydrazinylidene]methyl]-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one
SMILESCc1cc2c(C(C)C)c(O)c(O)c(/C=N\Nc3nc4ccccc4[nH]c3=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N\Nc3nc4ccccc4[nH]c3=O)c2c1O
InChIInChI=1S/C46H42N8O8/c1-19(2)31-23-15-21(5)33(39(57)35(23)25(37(55)41(31)59)17-47-53-43-45(61)51-29-13-9-7-11-27(29)49-43)34-22(6)16-24-32(20(3)4)42(60)38(56)26(36(24)40(34)58)18-48-54-44-46(62)52-30-14-10-8-12-28(30)50-44/h7-20,55-60H,1-6H3,(H,49,53)(H,50,54)(H,51,61)(H,52,62)/b47-17-,48-18-
InChIKeyYIWQXEVRVZJMFJ-VKQNSEAOSA-N
XLogP8.12
TPSA261.66 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500834.89
LogP ≤ 58.12
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-8-[(Z)-[(3-oxo-4H-quinoxalin-2-yl)hydrazinylidene]methyl]-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[(2Z)-2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-8-[(Z)-[(3-oxo-4H-quinoxalin-2-yl)hydrazinylidene]methyl]-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one (CID 136818066) is 3-[(2Z)-2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-8-[(Z)-[(3-oxo-4H-quinoxalin-2-yl)hydrazinylidene]methyl]-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(2Z)-2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-8-[(Z)-[(3-oxo-4H-quinoxalin-2-yl)hydrazinylidene]methyl]-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(2Z)-2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-8-[(Z)-[(3-oxo-4H-quinoxalin-2-yl)hydrazinylidene]methyl]-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one is Cc1cc2c(C(C)C)c(O)c(O)c(/C=N\Nc3nc4ccccc4[nH]c3=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N\Nc3nc4ccccc4[nH]c3=O)c2c1O.
What is the InChIKey of 3-[(2Z)-2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-8-[(Z)-[(3-oxo-4H-quinoxalin-2-yl)hydrazinylidene]methyl]-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one?
The InChIKey is YIWQXEVRVZJMFJ-VKQNSEAOSA-N. The full InChI is InChI=1S/C46H42N8O8/c1-19(2)31-23-15-21(5)33(39(57)35(23)25(37(55)41(31)59)17-47-53-43-45(61)51-29-13-9-7-11-27(29)49-43)34-22(6)16-24-32(20(3)4)42(60)38(56)26(36(24)40(34)58)18-48-54-44-46(62)52-30-14-10-8-12-28(30)50-44/h7-20,55-60H,1-6H3,(H,49,53)(H,50,54)(H,51,61)(H,52,62)/b47-17-,48-18-.
What are the key properties of 3-[(2Z)-2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-8-[(Z)-[(3-oxo-4H-quinoxalin-2-yl)hydrazinylidene]methyl]-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one?
3-[(2Z)-2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-8-[(Z)-[(3-oxo-4H-quinoxalin-2-yl)hydrazinylidene]methyl]-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one has a molecular weight of 834.89 g/mol, XLogP of 8.12, 9 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-8-[(Z)-[(3-oxo-4H-quinoxalin-2-yl)hydrazinylidene]methyl]-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 136818066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).