6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-(1-methylsulfonylpyrrolidin-3-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one

C24H25N7O4S — CID 162426606

IUPAC6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-(1-methylsulfonylpyrrolidin-3-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
SMILESCc1cc(-c2c(C3CCN(S(C)(=O)=O)C3)c3c4cc(-c5cnn(C)c5)[nH]c4ncc3n(C)c2=O)on1
InChIInChI=1S/C24H25N7O4S/c1-13-7-19(35-28-13)22-20(14-5-6-31(12-14)36(4,33)34)21-16-8-17(15-9-26-29(2)11-15)27-23(16)25-10-18(21)30(3)24(22)32/h7-11,14H,5-6,12H2,1-4H3,(H,25,27)
InChIKeyOXYNQUADNNWJAS-UHFFFAOYSA-N
MW507.58 g/mol
LogP2.53
Rot. Bonds4

About 6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-(1-methylsulfonylpyrrolidin-3-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one

6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-(1-methylsulfonylpyrrolidin-3-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one (PubChem CID 162426606) has the molecular formula C24H25N7O4S and a molecular weight of 507.58 g/mol. Its IUPAC name is 6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-(1-methylsulfonylpyrrolidin-3-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one.

Molecular Properties

Compound Name6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-(1-methylsulfonylpyrrolidin-3-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
PubChem CID162426606
Molecular FormulaC24H25N7O4S
Molecular Weight507.58 g/mol
Exact Mass507.17
IUPAC Name6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-(1-methylsulfonylpyrrolidin-3-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
SMILESCc1cc(-c2c(C3CCN(S(C)(=O)=O)C3)c3c4cc(-c5cnn(C)c5)[nH]c4ncc3n(C)c2=O)on1
InChIInChI=1S/C24H25N7O4S/c1-13-7-19(35-28-13)22-20(14-5-6-31(12-14)36(4,33)34)21-16-8-17(15-9-26-29(2)11-15)27-23(16)25-10-18(21)30(3)24(22)32/h7-11,14H,5-6,12H2,1-4H3,(H,25,27)
InChIKeyOXYNQUADNNWJAS-UHFFFAOYSA-N
XLogP2.53
TPSA131.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-(1-methylsulfonylpyrrolidin-3-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one?
The IUPAC name of 6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-(1-methylsulfonylpyrrolidin-3-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one (CID 162426606) is 6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-(1-methylsulfonylpyrrolidin-3-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one.
What is the SMILES notation for 6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-(1-methylsulfonylpyrrolidin-3-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one?
The canonical SMILES for 6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-(1-methylsulfonylpyrrolidin-3-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one is Cc1cc(-c2c(C3CCN(S(C)(=O)=O)C3)c3c4cc(-c5cnn(C)c5)[nH]c4ncc3n(C)c2=O)on1.
What is the InChIKey of 6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-(1-methylsulfonylpyrrolidin-3-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one?
The InChIKey is OXYNQUADNNWJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O4S/c1-13-7-19(35-28-13)22-20(14-5-6-31(12-14)36(4,33)34)21-16-8-17(15-9-26-29(2)11-15)27-23(16)25-10-18(21)30(3)24(22)32/h7-11,14H,5-6,12H2,1-4H3,(H,25,27).
What are the key properties of 6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-(1-methylsulfonylpyrrolidin-3-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one?
6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-(1-methylsulfonylpyrrolidin-3-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one has a molecular weight of 507.58 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-(1-methylsulfonylpyrrolidin-3-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one is sourced from PubChem (CID 162426606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).