[4-[5-chloro-4-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-imidazol-2-yl]-6-hydroxyhexyl] 3-[5-chloro-2-(oxan-4-yl)-1H-imidazol-4-yl]-4-methylbenzoate

C43H44Cl2N6O5 — CID 138717680

IUPAC[4-[5-chloro-4-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-imidazol-2-yl]-6-hydroxyhexyl] 3-[5-chloro-2-(oxan-4-yl)-1H-imidazol-4-yl]-4-methylbenzoate
SMILESCc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc(C(CCO)CCCOC(=O)c2ccc(C)c(-c3nc(C4CCOCC4)[nH]c3Cl)c2)[nH]c1Cl
InChIInChI=1S/C43H44Cl2N6O5/c1-25-5-9-31(42(53)51-23-33(24-51)28-11-7-27(22-46)8-12-28)20-34(25)36-38(44)49-40(47-36)29(13-16-52)4-3-17-56-43(54)32-10-6-26(2)35(21-32)37-39(45)50-41(48-37)30-14-18-55-19-15-30/h5-12,20-21,29-30,33,52H,3-4,13-19,23-24H2,1-2H3,(H,47,49)(H,48,50)
InChIKeyPBGSJZMXSPKDDA-UHFFFAOYSA-N
MW795.77 g/mol
LogP8.50
Rot. Bonds13

About [4-[5-chloro-4-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-imidazol-2-yl]-6-hydroxyhexyl] 3-[5-chloro-2-(oxan-4-yl)-1H-imidazol-4-yl]-4-methylbenzoate

[4-[5-chloro-4-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-imidazol-2-yl]-6-hydroxyhexyl] 3-[5-chloro-2-(oxan-4-yl)-1H-imidazol-4-yl]-4-methylbenzoate (PubChem CID 138717680) has the molecular formula C43H44Cl2N6O5 and a molecular weight of 795.77 g/mol. Its IUPAC name is [4-[5-chloro-4-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-imidazol-2-yl]-6-hydroxyhexyl] 3-[5-chloro-2-(oxan-4-yl)-1H-imidazol-4-yl]-4-methylbenzoate.

Molecular Properties

Compound Name[4-[5-chloro-4-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-imidazol-2-yl]-6-hydroxyhexyl] 3-[5-chloro-2-(oxan-4-yl)-1H-imidazol-4-yl]-4-methylbenzoate
PubChem CID138717680
Molecular FormulaC43H44Cl2N6O5
Molecular Weight795.77 g/mol
Exact Mass794.28
IUPAC Name[4-[5-chloro-4-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-imidazol-2-yl]-6-hydroxyhexyl] 3-[5-chloro-2-(oxan-4-yl)-1H-imidazol-4-yl]-4-methylbenzoate
SMILESCc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc(C(CCO)CCCOC(=O)c2ccc(C)c(-c3nc(C4CCOCC4)[nH]c3Cl)c2)[nH]c1Cl
InChIInChI=1S/C43H44Cl2N6O5/c1-25-5-9-31(42(53)51-23-33(24-51)28-11-7-27(22-46)8-12-28)20-34(25)36-38(44)49-40(47-36)29(13-16-52)4-3-17-56-43(54)32-10-6-26(2)35(21-32)37-39(45)50-41(48-37)30-14-18-55-19-15-30/h5-12,20-21,29-30,33,52H,3-4,13-19,23-24H2,1-2H3,(H,47,49)(H,48,50)
InChIKeyPBGSJZMXSPKDDA-UHFFFAOYSA-N
XLogP8.50
TPSA157.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.77
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[5-chloro-4-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-imidazol-2-yl]-6-hydroxyhexyl] 3-[5-chloro-2-(oxan-4-yl)-1H-imidazol-4-yl]-4-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-4-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-imidazol-2-yl]-6-hydroxyhexyl] 3-[5-chloro-2-(oxan-4-yl)-1H-imidazol-4-yl]-4-methylbenzoate?
The IUPAC name of [4-[5-chloro-4-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-imidazol-2-yl]-6-hydroxyhexyl] 3-[5-chloro-2-(oxan-4-yl)-1H-imidazol-4-yl]-4-methylbenzoate (CID 138717680) is [4-[5-chloro-4-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-imidazol-2-yl]-6-hydroxyhexyl] 3-[5-chloro-2-(oxan-4-yl)-1H-imidazol-4-yl]-4-methylbenzoate.
What is the SMILES notation for [4-[5-chloro-4-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-imidazol-2-yl]-6-hydroxyhexyl] 3-[5-chloro-2-(oxan-4-yl)-1H-imidazol-4-yl]-4-methylbenzoate?
The canonical SMILES for [4-[5-chloro-4-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-imidazol-2-yl]-6-hydroxyhexyl] 3-[5-chloro-2-(oxan-4-yl)-1H-imidazol-4-yl]-4-methylbenzoate is Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc(C(CCO)CCCOC(=O)c2ccc(C)c(-c3nc(C4CCOCC4)[nH]c3Cl)c2)[nH]c1Cl.
What is the InChIKey of [4-[5-chloro-4-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-imidazol-2-yl]-6-hydroxyhexyl] 3-[5-chloro-2-(oxan-4-yl)-1H-imidazol-4-yl]-4-methylbenzoate?
The InChIKey is PBGSJZMXSPKDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44Cl2N6O5/c1-25-5-9-31(42(53)51-23-33(24-51)28-11-7-27(22-46)8-12-28)20-34(25)36-38(44)49-40(47-36)29(13-16-52)4-3-17-56-43(54)32-10-6-26(2)35(21-32)37-39(45)50-41(48-37)30-14-18-55-19-15-30/h5-12,20-21,29-30,33,52H,3-4,13-19,23-24H2,1-2H3,(H,47,49)(H,48,50).
What are the key properties of [4-[5-chloro-4-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-imidazol-2-yl]-6-hydroxyhexyl] 3-[5-chloro-2-(oxan-4-yl)-1H-imidazol-4-yl]-4-methylbenzoate?
[4-[5-chloro-4-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-imidazol-2-yl]-6-hydroxyhexyl] 3-[5-chloro-2-(oxan-4-yl)-1H-imidazol-4-yl]-4-methylbenzoate has a molecular weight of 795.77 g/mol, XLogP of 8.50, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-chloro-4-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-imidazol-2-yl]-6-hydroxyhexyl] 3-[5-chloro-2-(oxan-4-yl)-1H-imidazol-4-yl]-4-methylbenzoate is sourced from PubChem (CID 138717680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).