6-[4-[3-bromo-5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 3-bromo-5-(hydroxymethyl)benzoate

C39H36Br2N6O6 — CID 175931497

IUPAC6-[4-[3-bromo-5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 3-bromo-5-(hydroxymethyl)benzoate
SMILESCOC(=O)c1cc(Br)cc(CO)c1.N#Cc1ccc(N2CCN(C(=O)c3cc(Br)cc(Cc4n[nH]c(=O)c5ccc(OC6CCC6)cc45)c3)CC2)nc1
InChIInChI=1S/C30H27BrN6O3.C9H9BrO3/c31-22-13-20(14-27-26-16-24(40-23-2-1-3-23)5-6-25(26)29(38)35-34-27)12-21(15-22)30(39)37-10-8-36(9-11-37)28-7-4-19(17-32)18-33-28;1-13-9(12)7-2-6(5-11)3-8(10)4-7/h4-7,12-13,15-16,18,23H,1-3,8-11,14H2,(H,35,38);2-4,11H,5H2,1H3
InChIKeyKGKRFLUSWPGDLE-UHFFFAOYSA-N
MW844.56 g/mol
LogP6.16
Rot. Bonds8

About 6-[4-[3-bromo-5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 3-bromo-5-(hydroxymethyl)benzoate

6-[4-[3-bromo-5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 3-bromo-5-(hydroxymethyl)benzoate (PubChem CID 175931497) has the molecular formula C39H36Br2N6O6 and a molecular weight of 844.56 g/mol. Its IUPAC name is 6-[4-[3-bromo-5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 3-bromo-5-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name6-[4-[3-bromo-5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 3-bromo-5-(hydroxymethyl)benzoate
PubChem CID175931497
Molecular FormulaC39H36Br2N6O6
Molecular Weight844.56 g/mol
Exact Mass842.11
IUPAC Name6-[4-[3-bromo-5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 3-bromo-5-(hydroxymethyl)benzoate
SMILESCOC(=O)c1cc(Br)cc(CO)c1.N#Cc1ccc(N2CCN(C(=O)c3cc(Br)cc(Cc4n[nH]c(=O)c5ccc(OC6CCC6)cc45)c3)CC2)nc1
InChIInChI=1S/C30H27BrN6O3.C9H9BrO3/c31-22-13-20(14-27-26-16-24(40-23-2-1-3-23)5-6-25(26)29(38)35-34-27)12-21(15-22)30(39)37-10-8-36(9-11-37)28-7-4-19(17-32)18-33-28;1-13-9(12)7-2-6(5-11)3-8(10)4-7/h4-7,12-13,15-16,18,23H,1-3,8-11,14H2,(H,35,38);2-4,11H,5H2,1H3
InChIKeyKGKRFLUSWPGDLE-UHFFFAOYSA-N
XLogP6.16
TPSA161.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.56
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[4-[3-bromo-5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 3-bromo-5-(hydroxymethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-bromo-5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 3-bromo-5-(hydroxymethyl)benzoate?
The IUPAC name of 6-[4-[3-bromo-5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 3-bromo-5-(hydroxymethyl)benzoate (CID 175931497) is 6-[4-[3-bromo-5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 3-bromo-5-(hydroxymethyl)benzoate.
What is the SMILES notation for 6-[4-[3-bromo-5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 3-bromo-5-(hydroxymethyl)benzoate?
The canonical SMILES for 6-[4-[3-bromo-5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 3-bromo-5-(hydroxymethyl)benzoate is COC(=O)c1cc(Br)cc(CO)c1.N#Cc1ccc(N2CCN(C(=O)c3cc(Br)cc(Cc4n[nH]c(=O)c5ccc(OC6CCC6)cc45)c3)CC2)nc1.
What is the InChIKey of 6-[4-[3-bromo-5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 3-bromo-5-(hydroxymethyl)benzoate?
The InChIKey is KGKRFLUSWPGDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrN6O3.C9H9BrO3/c31-22-13-20(14-27-26-16-24(40-23-2-1-3-23)5-6-25(26)29(38)35-34-27)12-21(15-22)30(39)37-10-8-36(9-11-37)28-7-4-19(17-32)18-33-28;1-13-9(12)7-2-6(5-11)3-8(10)4-7/h4-7,12-13,15-16,18,23H,1-3,8-11,14H2,(H,35,38);2-4,11H,5H2,1H3.
What are the key properties of 6-[4-[3-bromo-5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 3-bromo-5-(hydroxymethyl)benzoate?
6-[4-[3-bromo-5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 3-bromo-5-(hydroxymethyl)benzoate has a molecular weight of 844.56 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-bromo-5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 3-bromo-5-(hydroxymethyl)benzoate is sourced from PubChem (CID 175931497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).