2-methyl-4-[(1-methylimidazol-2-yl)methylsulfinylmethyl]-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide

C29H30N6O2S — CID 171792417

IUPAC2-methyl-4-[(1-methylimidazol-2-yl)methylsulfinylmethyl]-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide
SMILESCc1cc(CS(=O)Cc2nccn2C)ccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)nc2ccccc12
InChIInChI=1S/C29H30N6O2S/c1-19-13-21(17-38(37)18-28-30-11-12-34(28)3)9-10-23(19)29(36)32-20(2)25-14-27(22-15-31-35(4)16-22)33-26-8-6-5-7-24(25)26/h5-16,20H,17-18H2,1-4H3,(H,32,36)/t20-,38?/m1/s1
InChIKeyOPPNHIMAHHTUDT-ZPZSTKJISA-N
MW526.67 g/mol
LogP4.62
Rot. Bonds8

About 2-methyl-4-[(1-methylimidazol-2-yl)methylsulfinylmethyl]-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide

2-methyl-4-[(1-methylimidazol-2-yl)methylsulfinylmethyl]-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide (PubChem CID 171792417) has the molecular formula C29H30N6O2S and a molecular weight of 526.67 g/mol. Its IUPAC name is 2-methyl-4-[(1-methylimidazol-2-yl)methylsulfinylmethyl]-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-methyl-4-[(1-methylimidazol-2-yl)methylsulfinylmethyl]-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide
PubChem CID171792417
Molecular FormulaC29H30N6O2S
Molecular Weight526.67 g/mol
Exact Mass526.22
IUPAC Name2-methyl-4-[(1-methylimidazol-2-yl)methylsulfinylmethyl]-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide
SMILESCc1cc(CS(=O)Cc2nccn2C)ccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)nc2ccccc12
InChIInChI=1S/C29H30N6O2S/c1-19-13-21(17-38(37)18-28-30-11-12-34(28)3)9-10-23(19)29(36)32-20(2)25-14-27(22-15-31-35(4)16-22)33-26-8-6-5-7-24(25)26/h5-16,20H,17-18H2,1-4H3,(H,32,36)/t20-,38?/m1/s1
InChIKeyOPPNHIMAHHTUDT-ZPZSTKJISA-N
XLogP4.62
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1-methylimidazol-2-yl)methylsulfinylmethyl]-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide?
The IUPAC name of 2-methyl-4-[(1-methylimidazol-2-yl)methylsulfinylmethyl]-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide (CID 171792417) is 2-methyl-4-[(1-methylimidazol-2-yl)methylsulfinylmethyl]-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide.
What is the SMILES notation for 2-methyl-4-[(1-methylimidazol-2-yl)methylsulfinylmethyl]-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide?
The canonical SMILES for 2-methyl-4-[(1-methylimidazol-2-yl)methylsulfinylmethyl]-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide is Cc1cc(CS(=O)Cc2nccn2C)ccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)nc2ccccc12.
What is the InChIKey of 2-methyl-4-[(1-methylimidazol-2-yl)methylsulfinylmethyl]-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide?
The InChIKey is OPPNHIMAHHTUDT-ZPZSTKJISA-N. The full InChI is InChI=1S/C29H30N6O2S/c1-19-13-21(17-38(37)18-28-30-11-12-34(28)3)9-10-23(19)29(36)32-20(2)25-14-27(22-15-31-35(4)16-22)33-26-8-6-5-7-24(25)26/h5-16,20H,17-18H2,1-4H3,(H,32,36)/t20-,38?/m1/s1.
What are the key properties of 2-methyl-4-[(1-methylimidazol-2-yl)methylsulfinylmethyl]-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide?
2-methyl-4-[(1-methylimidazol-2-yl)methylsulfinylmethyl]-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide has a molecular weight of 526.67 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1-methylimidazol-2-yl)methylsulfinylmethyl]-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide is sourced from PubChem (CID 171792417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).