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

C22H22N8O6 — CID 136702275

IUPAC2-[(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
SMILESO=c1[nH]c(N/N=C\C(=N/Nc2nc3ccccc3c(=O)[nH]2)[C@H](O)[C@H](O)[C@H](O)CO)nc2ccccc12
InChIInChI=1S/C22H22N8O6/c31-10-16(32)18(34)17(33)15(28-30-22-25-14-8-4-2-6-12(14)20(36)27-22)9-23-29-21-24-13-7-3-1-5-11(13)19(35)26-21/h1-9,16-18,31-34H,10H2,(H2,24,26,29,35)(H2,25,27,30,36)/b23-9-,28-15+/t16-,17+,18-/m1/s1
InChIKeyPCCSGRWGPDJRMM-SJYIGCHYSA-N
MW494.47 g/mol
LogP-0.90
Rot. Bonds9

About 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

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 (PubChem CID 136702275) has the molecular formula C22H22N8O6 and a molecular weight of 494.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID136702275
Molecular FormulaC22H22N8O6
Molecular Weight494.47 g/mol
Exact Mass494.17
IUPAC Name2-[(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
SMILESO=c1[nH]c(N/N=C\C(=N/Nc2nc3ccccc3c(=O)[nH]2)[C@H](O)[C@H](O)[C@H](O)CO)nc2ccccc12
InChIInChI=1S/C22H22N8O6/c31-10-16(32)18(34)17(33)15(28-30-22-25-14-8-4-2-6-12(14)20(36)27-22)9-23-29-21-24-13-7-3-1-5-11(13)19(35)26-21/h1-9,16-18,31-34H,10H2,(H2,24,26,29,35)(H2,25,27,30,36)/b23-9-,28-15+/t16-,17+,18-/m1/s1
InChIKeyPCCSGRWGPDJRMM-SJYIGCHYSA-N
XLogP-0.90
TPSA221.20 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500494.47
LogP ≤ 5-0.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1[nH]c(N/N=C\C(=N/Nc2nc3ccccc3c(=O)[nH]2)[C@H](O)[C@H](O)[C@H](O)CO)nc2ccccc12.
What is the InChIKey of 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?
The InChIKey is PCCSGRWGPDJRMM-SJYIGCHYSA-N. The full InChI is InChI=1S/C22H22N8O6/c31-10-16(32)18(34)17(33)15(28-30-22-25-14-8-4-2-6-12(14)20(36)27-22)9-23-29-21-24-13-7-3-1-5-11(13)19(35)26-21/h1-9,16-18,31-34H,10H2,(H2,24,26,29,35)(H2,25,27,30,36)/b23-9-,28-15+/t16-,17+,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 494.47 g/mol, XLogP of -0.90, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136702275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).