6-(4-cyclopropylimidazol-1-yl)-3,5-dimethyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one

C26H27N7O — CID 147594616

IUPAC6-(4-cyclopropylimidazol-1-yl)-3,5-dimethyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESCc1cc2c(cc1-n1cnc(C3CC3)c1)C(=O)N(c1cccc(-c3nncn3C(C)C)n1)C2C
InChIInChI=1S/C26H27N7O/c1-15(2)32-14-28-30-25(32)21-6-5-7-24(29-21)33-17(4)19-10-16(3)23(11-20(19)26(33)34)31-12-22(27-13-31)18-8-9-18/h5-7,10-15,17-18H,8-9H2,1-4H3
InChIKeyFYYBSYDVEGGTEK-UHFFFAOYSA-N
MW453.55 g/mol
LogP5.01
Rot. Bonds5

About 6-(4-cyclopropylimidazol-1-yl)-3,5-dimethyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one

6-(4-cyclopropylimidazol-1-yl)-3,5-dimethyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 147594616) has the molecular formula C26H27N7O and a molecular weight of 453.55 g/mol. Its IUPAC name is 6-(4-cyclopropylimidazol-1-yl)-3,5-dimethyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(4-cyclopropylimidazol-1-yl)-3,5-dimethyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
PubChem CID147594616
Molecular FormulaC26H27N7O
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC Name6-(4-cyclopropylimidazol-1-yl)-3,5-dimethyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESCc1cc2c(cc1-n1cnc(C3CC3)c1)C(=O)N(c1cccc(-c3nncn3C(C)C)n1)C2C
InChIInChI=1S/C26H27N7O/c1-15(2)32-14-28-30-25(32)21-6-5-7-24(29-21)33-17(4)19-10-16(3)23(11-20(19)26(33)34)31-12-22(27-13-31)18-8-9-18/h5-7,10-15,17-18H,8-9H2,1-4H3
InChIKeyFYYBSYDVEGGTEK-UHFFFAOYSA-N
XLogP5.01
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropylimidazol-1-yl)-3,5-dimethyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 6-(4-cyclopropylimidazol-1-yl)-3,5-dimethyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (CID 147594616) is 6-(4-cyclopropylimidazol-1-yl)-3,5-dimethyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-(4-cyclopropylimidazol-1-yl)-3,5-dimethyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 6-(4-cyclopropylimidazol-1-yl)-3,5-dimethyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is Cc1cc2c(cc1-n1cnc(C3CC3)c1)C(=O)N(c1cccc(-c3nncn3C(C)C)n1)C2C.
What is the InChIKey of 6-(4-cyclopropylimidazol-1-yl)-3,5-dimethyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is FYYBSYDVEGGTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O/c1-15(2)32-14-28-30-25(32)21-6-5-7-24(29-21)33-17(4)19-10-16(3)23(11-20(19)26(33)34)31-12-22(27-13-31)18-8-9-18/h5-7,10-15,17-18H,8-9H2,1-4H3.
What are the key properties of 6-(4-cyclopropylimidazol-1-yl)-3,5-dimethyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
6-(4-cyclopropylimidazol-1-yl)-3,5-dimethyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 453.55 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropylimidazol-1-yl)-3,5-dimethyl-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 147594616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).