N-[5-[(3-cyanocyclobutyl)methyl]-1H-imidazol-2-yl]-8-(2,6-diiodo-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide

C26H22I2N6O3 — CID 89081975

IUPACN-[5-[(3-cyanocyclobutyl)methyl]-1H-imidazol-2-yl]-8-(2,6-diiodo-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide
SMILESCOc1cc(OC)c(I)c(-c2ccc(C(=O)Nc3ncc(CC4CC(C#N)C4)[nH]3)c3nccnc23)c1I
InChIInChI=1S/C26H22I2N6O3/c1-36-18-10-19(37-2)22(28)20(21(18)27)16-3-4-17(24-23(16)30-5-6-31-24)25(35)34-26-32-12-15(33-26)9-13-7-14(8-13)11-29/h3-6,10,12-14H,7-9H2,1-2H3,(H2,32,33,34,35)
InChIKeyXKZMOZFKZSYMLK-UHFFFAOYSA-N
MW720.31 g/mol
LogP5.59
Rot. Bonds7

About N-[5-[(3-cyanocyclobutyl)methyl]-1H-imidazol-2-yl]-8-(2,6-diiodo-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide

N-[5-[(3-cyanocyclobutyl)methyl]-1H-imidazol-2-yl]-8-(2,6-diiodo-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide (PubChem CID 89081975) has the molecular formula C26H22I2N6O3 and a molecular weight of 720.31 g/mol. Its IUPAC name is N-[5-[(3-cyanocyclobutyl)methyl]-1H-imidazol-2-yl]-8-(2,6-diiodo-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide.

Molecular Properties

Compound NameN-[5-[(3-cyanocyclobutyl)methyl]-1H-imidazol-2-yl]-8-(2,6-diiodo-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide
PubChem CID89081975
Molecular FormulaC26H22I2N6O3
Molecular Weight720.31 g/mol
Exact Mass719.98
IUPAC NameN-[5-[(3-cyanocyclobutyl)methyl]-1H-imidazol-2-yl]-8-(2,6-diiodo-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide
SMILESCOc1cc(OC)c(I)c(-c2ccc(C(=O)Nc3ncc(CC4CC(C#N)C4)[nH]3)c3nccnc23)c1I
InChIInChI=1S/C26H22I2N6O3/c1-36-18-10-19(37-2)22(28)20(21(18)27)16-3-4-17(24-23(16)30-5-6-31-24)25(35)34-26-32-12-15(33-26)9-13-7-14(8-13)11-29/h3-6,10,12-14H,7-9H2,1-2H3,(H2,32,33,34,35)
InChIKeyXKZMOZFKZSYMLK-UHFFFAOYSA-N
XLogP5.59
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.31
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-cyanocyclobutyl)methyl]-1H-imidazol-2-yl]-8-(2,6-diiodo-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide?
The IUPAC name of N-[5-[(3-cyanocyclobutyl)methyl]-1H-imidazol-2-yl]-8-(2,6-diiodo-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide (CID 89081975) is N-[5-[(3-cyanocyclobutyl)methyl]-1H-imidazol-2-yl]-8-(2,6-diiodo-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide.
What is the SMILES notation for N-[5-[(3-cyanocyclobutyl)methyl]-1H-imidazol-2-yl]-8-(2,6-diiodo-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide?
The canonical SMILES for N-[5-[(3-cyanocyclobutyl)methyl]-1H-imidazol-2-yl]-8-(2,6-diiodo-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide is COc1cc(OC)c(I)c(-c2ccc(C(=O)Nc3ncc(CC4CC(C#N)C4)[nH]3)c3nccnc23)c1I.
What is the InChIKey of N-[5-[(3-cyanocyclobutyl)methyl]-1H-imidazol-2-yl]-8-(2,6-diiodo-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide?
The InChIKey is XKZMOZFKZSYMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22I2N6O3/c1-36-18-10-19(37-2)22(28)20(21(18)27)16-3-4-17(24-23(16)30-5-6-31-24)25(35)34-26-32-12-15(33-26)9-13-7-14(8-13)11-29/h3-6,10,12-14H,7-9H2,1-2H3,(H2,32,33,34,35).
What are the key properties of N-[5-[(3-cyanocyclobutyl)methyl]-1H-imidazol-2-yl]-8-(2,6-diiodo-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide?
N-[5-[(3-cyanocyclobutyl)methyl]-1H-imidazol-2-yl]-8-(2,6-diiodo-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide has a molecular weight of 720.31 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-cyanocyclobutyl)methyl]-1H-imidazol-2-yl]-8-(2,6-diiodo-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide is sourced from PubChem (CID 89081975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).