benzyl-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohexyl]carbamic acid

C26H34N4O3 — CID 135220791

IUPACbenzyl-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohexyl]carbamic acid
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(C3CCCC(N(Cc4ccccc4)C(=O)O)C3)nc21
InChIInChI=1S/C26H34N4O3/c1-26(2,3)17-30-22-14-13-21(27-23(22)28(4)24(30)31)19-11-8-12-20(15-19)29(25(32)33)16-18-9-6-5-7-10-18/h5-7,9-10,13-14,19-20H,8,11-12,15-17H2,1-4H3,(H,32,33)
InChIKeyCCOOYJWJNCMANB-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.99
Rot. Bonds5

About benzyl-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohexyl]carbamic acid

benzyl-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohexyl]carbamic acid (PubChem CID 135220791) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is benzyl-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohexyl]carbamic acid
PubChem CID135220791
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Namebenzyl-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohexyl]carbamic acid
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(C3CCCC(N(Cc4ccccc4)C(=O)O)C3)nc21
InChIInChI=1S/C26H34N4O3/c1-26(2,3)17-30-22-14-13-21(27-23(22)28(4)24(30)31)19-11-8-12-20(15-19)29(25(32)33)16-18-9-6-5-7-10-18/h5-7,9-10,13-14,19-20H,8,11-12,15-17H2,1-4H3,(H,32,33)
InChIKeyCCOOYJWJNCMANB-UHFFFAOYSA-N
XLogP4.99
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohexyl]carbamic acid?
The IUPAC name of benzyl-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohexyl]carbamic acid (CID 135220791) is benzyl-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohexyl]carbamic acid.
What is the SMILES notation for benzyl-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohexyl]carbamic acid?
The canonical SMILES for benzyl-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohexyl]carbamic acid is Cn1c(=O)n(CC(C)(C)C)c2ccc(C3CCCC(N(Cc4ccccc4)C(=O)O)C3)nc21.
What is the InChIKey of benzyl-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohexyl]carbamic acid?
The InChIKey is CCOOYJWJNCMANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-26(2,3)17-30-22-14-13-21(27-23(22)28(4)24(30)31)19-11-8-12-20(15-19)29(25(32)33)16-18-9-6-5-7-10-18/h5-7,9-10,13-14,19-20H,8,11-12,15-17H2,1-4H3,(H,32,33).
What are the key properties of benzyl-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohexyl]carbamic acid?
benzyl-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohexyl]carbamic acid has a molecular weight of 450.58 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 135220791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).