carbanide;6-(4-cyclopropylimidazol-1-yl)-7-hydroxy-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;oxetan-3-ylmethanol;oxetan-3-ylmethyl 4-methylbenzenesulfonate;tungsten

C69H78N16O11SW2-2 — CID 158118992

IUPACcarbanide;6-(4-cyclopropylimidazol-1-yl)-7-hydroxy-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;oxetan-3-ylmethanol;oxetan-3-ylmethyl 4-methylbenzenesulfonate;tungsten
SMILESCC(C)n1cnnc1-c1cccc(-n2cnc3cc(O)c(-n4cnc(C5CC5)c4)cc3c2=O)n1.CC(C)n1cnnc1-c1cccc(-n2cnc3cc(OCC4COC4)c(-n4cnc(C5CC5)c4)cc3c2=O)n1.Cc1ccc(S(=O)(=O)OCC2COC2)cc1.OCC1COC1.[CH3-].[CH3-].[W].[W]
InChIInChI=1S/C28H28N8O3.C24H22N8O2.C11H14O4S.C4H8O2.2CH3.2W/c1-17(2)35-16-31-33-27(35)21-4-3-5-26(32-21)36-15-30-22-9-25(39-13-18-11-38-12-18)24(8-20(22)28(36)37)34-10-23(29-14-34)19-6-7-19;1-14(2)31-13-27-29-23(31)17-4-3-5-22(28-17)32-12-26-18-9-21(33)20(8-16(18)24(32)34)30-10-19(25-11-30)15-6-7-15;1-9-2-4-11(5-3-9)16(12,13)15-8-10-6-14-7-10;5-1-4-2-6-3-4;;;;/h3-5,8-10,14-19H,6-7,11-13H2,1-2H3;3-5,8-15,33H,6-7H2,1-2H3;2-5,10H,6-8H2,1H3;4-5H,1-3H2;2*1H3;;/q;;;;2*-1;;
InChIKeyUDSNBSUTQKRLAE-UHFFFAOYSA-N
MW1707.23 g/mol
LogP8.96
Rot. Bonds18

About carbanide;6-(4-cyclopropylimidazol-1-yl)-7-hydroxy-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;oxetan-3-ylmethanol;oxetan-3-ylmethyl 4-methylbenzenesulfonate;tungsten

carbanide;6-(4-cyclopropylimidazol-1-yl)-7-hydroxy-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;oxetan-3-ylmethanol;oxetan-3-ylmethyl 4-methylbenzenesulfonate;tungsten (PubChem CID 158118992) has the molecular formula C69H78N16O11SW2-2 and a molecular weight of 1707.23 g/mol. Its IUPAC name is carbanide;6-(4-cyclopropylimidazol-1-yl)-7-hydroxy-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;oxetan-3-ylmethanol;oxetan-3-ylmethyl 4-methylbenzenesulfonate;tungsten.

Molecular Properties

Compound Namecarbanide;6-(4-cyclopropylimidazol-1-yl)-7-hydroxy-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;oxetan-3-ylmethanol;oxetan-3-ylmethyl 4-methylbenzenesulfonate;tungsten
PubChem CID158118992
Molecular FormulaC69H78N16O11SW2-2
Molecular Weight1707.23 g/mol
Exact Mass1706.48
IUPAC Namecarbanide;6-(4-cyclopropylimidazol-1-yl)-7-hydroxy-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;oxetan-3-ylmethanol;oxetan-3-ylmethyl 4-methylbenzenesulfonate;tungsten
SMILESCC(C)n1cnnc1-c1cccc(-n2cnc3cc(O)c(-n4cnc(C5CC5)c4)cc3c2=O)n1.CC(C)n1cnnc1-c1cccc(-n2cnc3cc(OCC4COC4)c(-n4cnc(C5CC5)c4)cc3c2=O)n1.Cc1ccc(S(=O)(=O)OCC2COC2)cc1.OCC1COC1.[CH3-].[CH3-].[W].[W]
InChIInChI=1S/C28H28N8O3.C24H22N8O2.C11H14O4S.C4H8O2.2CH3.2W/c1-17(2)35-16-31-33-27(35)21-4-3-5-26(32-21)36-15-30-22-9-25(39-13-18-11-38-12-18)24(8-20(22)28(36)37)34-10-23(29-14-34)19-6-7-19;1-14(2)31-13-27-29-23(31)17-4-3-5-22(28-17)32-12-26-18-9-21(33)20(8-16(18)24(32)34)30-10-19(25-11-30)15-6-7-15;1-9-2-4-11(5-3-9)16(12,13)15-8-10-6-14-7-10;5-1-4-2-6-3-4;;;;/h3-5,8-10,14-19H,6-7,11-13H2,1-2H3;3-5,8-15,33H,6-7H2,1-2H3;2-5,10H,6-8H2,1H3;4-5H,1-3H2;2*1H3;;/q;;;;2*-1;;
InChIKeyUDSNBSUTQKRLAE-UHFFFAOYSA-N
XLogP8.96
TPSA313.37 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001707.23
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;6-(4-cyclopropylimidazol-1-yl)-7-hydroxy-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;oxetan-3-ylmethanol;oxetan-3-ylmethyl 4-methylbenzenesulfonate;tungsten?
The IUPAC name of carbanide;6-(4-cyclopropylimidazol-1-yl)-7-hydroxy-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;oxetan-3-ylmethanol;oxetan-3-ylmethyl 4-methylbenzenesulfonate;tungsten (CID 158118992) is carbanide;6-(4-cyclopropylimidazol-1-yl)-7-hydroxy-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;oxetan-3-ylmethanol;oxetan-3-ylmethyl 4-methylbenzenesulfonate;tungsten.
What is the SMILES notation for carbanide;6-(4-cyclopropylimidazol-1-yl)-7-hydroxy-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;oxetan-3-ylmethanol;oxetan-3-ylmethyl 4-methylbenzenesulfonate;tungsten?
The canonical SMILES for carbanide;6-(4-cyclopropylimidazol-1-yl)-7-hydroxy-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;oxetan-3-ylmethanol;oxetan-3-ylmethyl 4-methylbenzenesulfonate;tungsten is CC(C)n1cnnc1-c1cccc(-n2cnc3cc(O)c(-n4cnc(C5CC5)c4)cc3c2=O)n1.CC(C)n1cnnc1-c1cccc(-n2cnc3cc(OCC4COC4)c(-n4cnc(C5CC5)c4)cc3c2=O)n1.Cc1ccc(S(=O)(=O)OCC2COC2)cc1.OCC1COC1.[CH3-].[CH3-].[W].[W].
What is the InChIKey of carbanide;6-(4-cyclopropylimidazol-1-yl)-7-hydroxy-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;oxetan-3-ylmethanol;oxetan-3-ylmethyl 4-methylbenzenesulfonate;tungsten?
The InChIKey is UDSNBSUTQKRLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O3.C24H22N8O2.C11H14O4S.C4H8O2.2CH3.2W/c1-17(2)35-16-31-33-27(35)21-4-3-5-26(32-21)36-15-30-22-9-25(39-13-18-11-38-12-18)24(8-20(22)28(36)37)34-10-23(29-14-34)19-6-7-19;1-14(2)31-13-27-29-23(31)17-4-3-5-22(28-17)32-12-26-18-9-21(33)20(8-16(18)24(32)34)30-10-19(25-11-30)15-6-7-15;1-9-2-4-11(5-3-9)16(12,13)15-8-10-6-14-7-10;5-1-4-2-6-3-4;;;;/h3-5,8-10,14-19H,6-7,11-13H2,1-2H3;3-5,8-15,33H,6-7H2,1-2H3;2-5,10H,6-8H2,1H3;4-5H,1-3H2;2*1H3;;/q;;;;2*-1;;.
What are the key properties of carbanide;6-(4-cyclopropylimidazol-1-yl)-7-hydroxy-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;oxetan-3-ylmethanol;oxetan-3-ylmethyl 4-methylbenzenesulfonate;tungsten?
carbanide;6-(4-cyclopropylimidazol-1-yl)-7-hydroxy-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;oxetan-3-ylmethanol;oxetan-3-ylmethyl 4-methylbenzenesulfonate;tungsten has a molecular weight of 1707.23 g/mol, XLogP of 8.96, 18 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;6-(4-cyclopropylimidazol-1-yl)-7-hydroxy-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one;oxetan-3-ylmethanol;oxetan-3-ylmethyl 4-methylbenzenesulfonate;tungsten is sourced from PubChem (CID 158118992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).