3-[2-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-6-(cyclobutanecarbonylamino)-4-pyridinyl]-N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]benzamide

C42H34Cl2N16O4 — CID 156571919

IUPAC3-[2-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-6-(cyclobutanecarbonylamino)-4-pyridinyl]-N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]benzamide
SMILESCn1nnnc1-n1c(OCc2cccc(NC(=O)c3cccc(-c4cc(COc5nc6c(Cl)cccc6n5-c5nnnn5C)nc(NC(=O)C5CCC5)c4)c3)n2)nc2c(Cl)cccc21
InChIInChI=1S/C42H34Cl2N16O4/c1-57-39(51-53-55-57)59-31-15-6-13-29(43)35(31)49-41(59)63-21-27-12-5-17-33(45-27)47-38(62)25-11-4-10-24(18-25)26-19-28(46-34(20-26)48-37(61)23-8-3-9-23)22-64-42-50-36-30(44)14-7-16-32(36)60(42)40-52-54-56-58(40)2/h4-7,10-20,23H,3,8-9,21-22H2,1-2H3,(H,45,47,62)(H,46,48,61)
InChIKeyASXPNFJSYNWVNP-UHFFFAOYSA-N
MW897.75 g/mol
LogP6.32
Rot. Bonds13

About 3-[2-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-6-(cyclobutanecarbonylamino)-4-pyridinyl]-N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]benzamide

3-[2-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-6-(cyclobutanecarbonylamino)-4-pyridinyl]-N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]benzamide (PubChem CID 156571919) has the molecular formula C42H34Cl2N16O4 and a molecular weight of 897.75 g/mol. Its IUPAC name is 3-[2-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-6-(cyclobutanecarbonylamino)-4-pyridinyl]-N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[2-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-6-(cyclobutanecarbonylamino)-4-pyridinyl]-N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]benzamide
PubChem CID156571919
Molecular FormulaC42H34Cl2N16O4
Molecular Weight897.75 g/mol
Exact Mass896.23
IUPAC Name3-[2-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-6-(cyclobutanecarbonylamino)-4-pyridinyl]-N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]benzamide
SMILESCn1nnnc1-n1c(OCc2cccc(NC(=O)c3cccc(-c4cc(COc5nc6c(Cl)cccc6n5-c5nnnn5C)nc(NC(=O)C5CCC5)c4)c3)n2)nc2c(Cl)cccc21
InChIInChI=1S/C42H34Cl2N16O4/c1-57-39(51-53-55-57)59-31-15-6-13-29(43)35(31)49-41(59)63-21-27-12-5-17-33(45-27)47-38(62)25-11-4-10-24(18-25)26-19-28(46-34(20-26)48-37(61)23-8-3-9-23)22-64-42-50-36-30(44)14-7-16-32(36)60(42)40-52-54-56-58(40)2/h4-7,10-20,23H,3,8-9,21-22H2,1-2H3,(H,45,47,62)(H,46,48,61)
InChIKeyASXPNFJSYNWVNP-UHFFFAOYSA-N
XLogP6.32
TPSA225.28 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.75
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 3-[2-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-6-(cyclobutanecarbonylamino)-4-pyridinyl]-N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-6-(cyclobutanecarbonylamino)-4-pyridinyl]-N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]benzamide?
The IUPAC name of 3-[2-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-6-(cyclobutanecarbonylamino)-4-pyridinyl]-N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]benzamide (CID 156571919) is 3-[2-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-6-(cyclobutanecarbonylamino)-4-pyridinyl]-N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]benzamide.
What is the SMILES notation for 3-[2-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-6-(cyclobutanecarbonylamino)-4-pyridinyl]-N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]benzamide?
The canonical SMILES for 3-[2-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-6-(cyclobutanecarbonylamino)-4-pyridinyl]-N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]benzamide is Cn1nnnc1-n1c(OCc2cccc(NC(=O)c3cccc(-c4cc(COc5nc6c(Cl)cccc6n5-c5nnnn5C)nc(NC(=O)C5CCC5)c4)c3)n2)nc2c(Cl)cccc21.
What is the InChIKey of 3-[2-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-6-(cyclobutanecarbonylamino)-4-pyridinyl]-N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]benzamide?
The InChIKey is ASXPNFJSYNWVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34Cl2N16O4/c1-57-39(51-53-55-57)59-31-15-6-13-29(43)35(31)49-41(59)63-21-27-12-5-17-33(45-27)47-38(62)25-11-4-10-24(18-25)26-19-28(46-34(20-26)48-37(61)23-8-3-9-23)22-64-42-50-36-30(44)14-7-16-32(36)60(42)40-52-54-56-58(40)2/h4-7,10-20,23H,3,8-9,21-22H2,1-2H3,(H,45,47,62)(H,46,48,61).
What are the key properties of 3-[2-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-6-(cyclobutanecarbonylamino)-4-pyridinyl]-N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]benzamide?
3-[2-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-6-(cyclobutanecarbonylamino)-4-pyridinyl]-N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]benzamide has a molecular weight of 897.75 g/mol, XLogP of 6.32, 13 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-6-(cyclobutanecarbonylamino)-4-pyridinyl]-N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]benzamide is sourced from PubChem (CID 156571919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).