4-benzyl-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine

C29H23N5O — CID 45138612

IUPAC4-benzyl-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine
SMILESCOc1cccc(-n2cnc3cc(Nc4nnc(Cc5ccccc5)c5ccccc45)ccc32)c1
InChIInChI=1S/C29H23N5O/c1-35-23-11-7-10-22(18-23)34-19-30-27-17-21(14-15-28(27)34)31-29-25-13-6-5-12-24(25)26(32-33-29)16-20-8-3-2-4-9-20/h2-15,17-19H,16H2,1H3,(H,31,33)
InChIKeyOLNUDBLSSBBSLW-UHFFFAOYSA-N
MW457.54 g/mol
LogP6.31
Rot. Bonds6

About 4-benzyl-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine

4-benzyl-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine (PubChem CID 45138612) has the molecular formula C29H23N5O and a molecular weight of 457.54 g/mol. Its IUPAC name is 4-benzyl-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine.

Molecular Properties

Compound Name4-benzyl-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine
PubChem CID45138612
Molecular FormulaC29H23N5O
Molecular Weight457.54 g/mol
Exact Mass457.19
IUPAC Name4-benzyl-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine
SMILESCOc1cccc(-n2cnc3cc(Nc4nnc(Cc5ccccc5)c5ccccc45)ccc32)c1
InChIInChI=1S/C29H23N5O/c1-35-23-11-7-10-22(18-23)34-19-30-27-17-21(14-15-28(27)34)31-29-25-13-6-5-12-24(25)26(32-33-29)16-20-8-3-2-4-9-20/h2-15,17-19H,16H2,1H3,(H,31,33)
InChIKeyOLNUDBLSSBBSLW-UHFFFAOYSA-N
XLogP6.31
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine?
The IUPAC name of 4-benzyl-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine (CID 45138612) is 4-benzyl-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine.
What is the SMILES notation for 4-benzyl-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine?
The canonical SMILES for 4-benzyl-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine is COc1cccc(-n2cnc3cc(Nc4nnc(Cc5ccccc5)c5ccccc45)ccc32)c1.
What is the InChIKey of 4-benzyl-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine?
The InChIKey is OLNUDBLSSBBSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O/c1-35-23-11-7-10-22(18-23)34-19-30-27-17-21(14-15-28(27)34)31-29-25-13-6-5-12-24(25)26(32-33-29)16-20-8-3-2-4-9-20/h2-15,17-19H,16H2,1H3,(H,31,33).
What are the key properties of 4-benzyl-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine?
4-benzyl-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine has a molecular weight of 457.54 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine is sourced from PubChem (CID 45138612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).