methyl 4-[4-(4-indazol-1-ylbenzoyl)-3-methylpiperazin-1-yl]benzoate

C27H26N4O3 — CID 166335484

IUPACmethyl 4-[4-(4-indazol-1-ylbenzoyl)-3-methylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccc(-n4ncc5ccccc54)cc3)C(C)C2)cc1
InChIInChI=1S/C27H26N4O3/c1-19-18-29(23-11-9-21(10-12-23)27(33)34-2)15-16-30(19)26(32)20-7-13-24(14-8-20)31-25-6-4-3-5-22(25)17-28-31/h3-14,17,19H,15-16,18H2,1-2H3
InChIKeyKGQKIOACPHGTGA-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.16
Rot. Bonds4

About methyl 4-[4-(4-indazol-1-ylbenzoyl)-3-methylpiperazin-1-yl]benzoate

methyl 4-[4-(4-indazol-1-ylbenzoyl)-3-methylpiperazin-1-yl]benzoate (PubChem CID 166335484) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is methyl 4-[4-(4-indazol-1-ylbenzoyl)-3-methylpiperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-indazol-1-ylbenzoyl)-3-methylpiperazin-1-yl]benzoate
PubChem CID166335484
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Namemethyl 4-[4-(4-indazol-1-ylbenzoyl)-3-methylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccc(-n4ncc5ccccc54)cc3)C(C)C2)cc1
InChIInChI=1S/C27H26N4O3/c1-19-18-29(23-11-9-21(10-12-23)27(33)34-2)15-16-30(19)26(32)20-7-13-24(14-8-20)31-25-6-4-3-5-22(25)17-28-31/h3-14,17,19H,15-16,18H2,1-2H3
InChIKeyKGQKIOACPHGTGA-UHFFFAOYSA-N
XLogP4.16
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-indazol-1-ylbenzoyl)-3-methylpiperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-(4-indazol-1-ylbenzoyl)-3-methylpiperazin-1-yl]benzoate (CID 166335484) is methyl 4-[4-(4-indazol-1-ylbenzoyl)-3-methylpiperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(4-indazol-1-ylbenzoyl)-3-methylpiperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-(4-indazol-1-ylbenzoyl)-3-methylpiperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)c3ccc(-n4ncc5ccccc54)cc3)C(C)C2)cc1.
What is the InChIKey of methyl 4-[4-(4-indazol-1-ylbenzoyl)-3-methylpiperazin-1-yl]benzoate?
The InChIKey is KGQKIOACPHGTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-19-18-29(23-11-9-21(10-12-23)27(33)34-2)15-16-30(19)26(32)20-7-13-24(14-8-20)31-25-6-4-3-5-22(25)17-28-31/h3-14,17,19H,15-16,18H2,1-2H3.
What are the key properties of methyl 4-[4-(4-indazol-1-ylbenzoyl)-3-methylpiperazin-1-yl]benzoate?
methyl 4-[4-(4-indazol-1-ylbenzoyl)-3-methylpiperazin-1-yl]benzoate has a molecular weight of 454.53 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-indazol-1-ylbenzoyl)-3-methylpiperazin-1-yl]benzoate is sourced from PubChem (CID 166335484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).