methyl 3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate

C26H23N5O3 — CID 146559647

IUPACmethyl 3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C(C)C)n2)C3)c1
InChIInChI=1S/C26H23N5O3/c1-16(2)31-15-27-29-24(31)22-8-5-9-23(28-22)30-14-20-11-10-18(13-21(20)25(30)32)17-6-4-7-19(12-17)26(33)34-3/h4-13,15-16H,14H2,1-3H3
InChIKeyNUTQECYXEYYIPQ-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.53
Rot. Bonds5

About methyl 3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate

methyl 3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate (PubChem CID 146559647) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is methyl 3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate
PubChem CID146559647
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Namemethyl 3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C(C)C)n2)C3)c1
InChIInChI=1S/C26H23N5O3/c1-16(2)31-15-27-29-24(31)22-8-5-9-23(28-22)30-14-20-11-10-18(13-21(20)25(30)32)17-6-4-7-19(12-17)26(33)34-3/h4-13,15-16H,14H2,1-3H3
InChIKeyNUTQECYXEYYIPQ-UHFFFAOYSA-N
XLogP4.53
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate?
The IUPAC name of methyl 3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate (CID 146559647) is methyl 3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate.
What is the SMILES notation for methyl 3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate?
The canonical SMILES for methyl 3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate is COC(=O)c1cccc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C(C)C)n2)C3)c1.
What is the InChIKey of methyl 3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate?
The InChIKey is NUTQECYXEYYIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-16(2)31-15-27-29-24(31)22-8-5-9-23(28-22)30-14-20-11-10-18(13-21(20)25(30)32)17-6-4-7-19(12-17)26(33)34-3/h4-13,15-16H,14H2,1-3H3.
What are the key properties of methyl 3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate?
methyl 3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate has a molecular weight of 453.50 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate is sourced from PubChem (CID 146559647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).