tert-butyl N-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate

C23H34N4O3 — CID 71128770

IUPACtert-butyl N-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(C3=CCC(NC(=O)OC(C)(C)C)CC3)nc21
InChIInChI=1S/C23H34N4O3/c1-22(2,3)14-27-18-13-12-17(25-19(18)26(7)21(27)29)15-8-10-16(11-9-15)24-20(28)30-23(4,5)6/h8,12-13,16H,9-11,14H2,1-7H3,(H,24,28)
InChIKeyOHNMTHONQILSTQ-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.24
Rot. Bonds3

About tert-butyl N-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate

tert-butyl N-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate (PubChem CID 71128770) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate
PubChem CID71128770
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Nametert-butyl N-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(C3=CCC(NC(=O)OC(C)(C)C)CC3)nc21
InChIInChI=1S/C23H34N4O3/c1-22(2,3)14-27-18-13-12-17(25-19(18)26(7)21(27)29)15-8-10-16(11-9-15)24-20(28)30-23(4,5)6/h8,12-13,16H,9-11,14H2,1-7H3,(H,24,28)
InChIKeyOHNMTHONQILSTQ-UHFFFAOYSA-N
XLogP4.24
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate (CID 71128770) is tert-butyl N-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate is Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=CCC(NC(=O)OC(C)(C)C)CC3)nc21.
What is the InChIKey of tert-butyl N-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate?
The InChIKey is OHNMTHONQILSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-22(2,3)14-27-18-13-12-17(25-19(18)26(7)21(27)29)15-8-10-16(11-9-15)24-20(28)30-23(4,5)6/h8,12-13,16H,9-11,14H2,1-7H3,(H,24,28).
What are the key properties of tert-butyl N-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate?
tert-butyl N-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate has a molecular weight of 414.55 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 71128770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).