[(5E,6Z)-2,3,4-triacetyloxy-5,6-bis[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]hexyl] acetate

C30H30N8O10 — CID 135505154

IUPAC[(5E,6Z)-2,3,4-triacetyloxy-5,6-bis[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]hexyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(/C=N\Nc1nc2ccccc2c(=O)[nH]1)=N/Nc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C30H30N8O10/c1-15(39)45-14-24(46-16(2)40)26(48-18(4)42)25(47-17(3)41)23(36-38-30-33-22-12-8-6-10-20(22)28(44)35-30)13-31-37-29-32-21-11-7-5-9-19(21)27(43)34-29/h5-13,24-26H,14H2,1-4H3,(H2,32,34,37,43)(H2,33,35,38,44)/b31-13-,36-23+
InChIKeySLRYXMMYHBACJG-JOBPGMOCSA-N
MW662.62 g/mol
LogP1.38
Rot. Bonds13

About [(5E,6Z)-2,3,4-triacetyloxy-5,6-bis[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]hexyl] acetate

[(5E,6Z)-2,3,4-triacetyloxy-5,6-bis[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]hexyl] acetate (PubChem CID 135505154) has the molecular formula C30H30N8O10 and a molecular weight of 662.62 g/mol. Its IUPAC name is [(5E,6Z)-2,3,4-triacetyloxy-5,6-bis[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]hexyl] acetate.

Molecular Properties

Compound Name[(5E,6Z)-2,3,4-triacetyloxy-5,6-bis[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]hexyl] acetate
PubChem CID135505154
Molecular FormulaC30H30N8O10
Molecular Weight662.62 g/mol
Exact Mass662.21
IUPAC Name[(5E,6Z)-2,3,4-triacetyloxy-5,6-bis[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]hexyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(/C=N\Nc1nc2ccccc2c(=O)[nH]1)=N/Nc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C30H30N8O10/c1-15(39)45-14-24(46-16(2)40)26(48-18(4)42)25(47-17(3)41)23(36-38-30-33-22-12-8-6-10-20(22)28(44)35-30)13-31-37-29-32-21-11-7-5-9-19(21)27(43)34-29/h5-13,24-26H,14H2,1-4H3,(H2,32,34,37,43)(H2,33,35,38,44)/b31-13-,36-23+
InChIKeySLRYXMMYHBACJG-JOBPGMOCSA-N
XLogP1.38
TPSA245.48 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.62
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2,3,4-triacetyloxy-5,6-bis[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]hexyl] acetate
CID 135416120
[(5E)-2,3,4-triacetyloxy-5-[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]pentyl] acetate
CID 135485009
[2,3-diacetyloxy-4,5-bis(phenylhydrazinylidene)pentyl] acetate
CID 6399146
2-[(2Z)-2-[(2E,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]hexylidene]hydrazinyl]-3H-quinazolin-4-one
CID 136702275
2-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135433330
[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(5-oxo-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)pentyl] acetate
CID 135542714
2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 137030483
[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate
CID 2817327
2-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135697070
2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135719981
(2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate
CID 14887016
[(Z,2S,3R,4R)-2,3,4-triacetyloxy-6-phenyldiazenylhex-5-enyl] acetate
CID 98575148

Frequently Asked Questions

What is the IUPAC name of [(5E,6Z)-2,3,4-triacetyloxy-5,6-bis[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]hexyl] acetate?
The IUPAC name of [(5E,6Z)-2,3,4-triacetyloxy-5,6-bis[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]hexyl] acetate (CID 135505154) is [(5E,6Z)-2,3,4-triacetyloxy-5,6-bis[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]hexyl] acetate.
What is the SMILES notation for [(5E,6Z)-2,3,4-triacetyloxy-5,6-bis[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]hexyl] acetate?
The canonical SMILES for [(5E,6Z)-2,3,4-triacetyloxy-5,6-bis[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]hexyl] acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(/C=N\Nc1nc2ccccc2c(=O)[nH]1)=N/Nc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(5E,6Z)-2,3,4-triacetyloxy-5,6-bis[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]hexyl] acetate?
The InChIKey is SLRYXMMYHBACJG-JOBPGMOCSA-N. The full InChI is InChI=1S/C30H30N8O10/c1-15(39)45-14-24(46-16(2)40)26(48-18(4)42)25(47-17(3)41)23(36-38-30-33-22-12-8-6-10-20(22)28(44)35-30)13-31-37-29-32-21-11-7-5-9-19(21)27(43)34-29/h5-13,24-26H,14H2,1-4H3,(H2,32,34,37,43)(H2,33,35,38,44)/b31-13-,36-23+.
What are the key properties of [(5E,6Z)-2,3,4-triacetyloxy-5,6-bis[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]hexyl] acetate?
[(5E,6Z)-2,3,4-triacetyloxy-5,6-bis[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]hexyl] acetate has a molecular weight of 662.62 g/mol, XLogP of 1.38, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,6Z)-2,3,4-triacetyloxy-5,6-bis[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]hexyl] acetate is sourced from PubChem (CID 135505154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).