2-[3-[4-methyl-5-(propan-2-ylsulfonylmethyl)cycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid

C20H29N3O5S — CID 90869555

IUPAC2-[3-[4-methyl-5-(propan-2-ylsulfonylmethyl)cycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid
SMILESCC1CCC(n2c(=O)n(CC(=O)O)c3cccnc32)CCC1CS(=O)(=O)C(C)C
InChIInChI=1S/C20H29N3O5S/c1-13(2)29(27,28)12-15-7-9-16(8-6-14(15)3)23-19-17(5-4-10-21-19)22(20(23)26)11-18(24)25/h4-5,10,13-16H,6-9,11-12H2,1-3H3,(H,24,25)
InChIKeyGKLAQAAXNYJLAH-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.47
Rot. Bonds6

About 2-[3-[4-methyl-5-(propan-2-ylsulfonylmethyl)cycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid

2-[3-[4-methyl-5-(propan-2-ylsulfonylmethyl)cycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid (PubChem CID 90869555) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[3-[4-methyl-5-(propan-2-ylsulfonylmethyl)cycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-methyl-5-(propan-2-ylsulfonylmethyl)cycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid
PubChem CID90869555
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Name2-[3-[4-methyl-5-(propan-2-ylsulfonylmethyl)cycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid
SMILESCC1CCC(n2c(=O)n(CC(=O)O)c3cccnc32)CCC1CS(=O)(=O)C(C)C
InChIInChI=1S/C20H29N3O5S/c1-13(2)29(27,28)12-15-7-9-16(8-6-14(15)3)23-19-17(5-4-10-21-19)22(20(23)26)11-18(24)25/h4-5,10,13-16H,6-9,11-12H2,1-3H3,(H,24,25)
InChIKeyGKLAQAAXNYJLAH-UHFFFAOYSA-N
XLogP2.47
TPSA111.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-methyl-5-(propan-2-ylsulfonylmethyl)cycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[3-[4-methyl-5-(propan-2-ylsulfonylmethyl)cycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid (CID 90869555) is 2-[3-[4-methyl-5-(propan-2-ylsulfonylmethyl)cycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-methyl-5-(propan-2-ylsulfonylmethyl)cycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-methyl-5-(propan-2-ylsulfonylmethyl)cycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid is CC1CCC(n2c(=O)n(CC(=O)O)c3cccnc32)CCC1CS(=O)(=O)C(C)C.
What is the InChIKey of 2-[3-[4-methyl-5-(propan-2-ylsulfonylmethyl)cycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid?
The InChIKey is GKLAQAAXNYJLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-13(2)29(27,28)12-15-7-9-16(8-6-14(15)3)23-19-17(5-4-10-21-19)22(20(23)26)11-18(24)25/h4-5,10,13-16H,6-9,11-12H2,1-3H3,(H,24,25).
What are the key properties of 2-[3-[4-methyl-5-(propan-2-ylsulfonylmethyl)cycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid?
2-[3-[4-methyl-5-(propan-2-ylsulfonylmethyl)cycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid has a molecular weight of 423.54 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-methyl-5-(propan-2-ylsulfonylmethyl)cycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 90869555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).